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Materials Data on KNaMo2O5 by Materials Project

KNaMo2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.28 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.98 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.03 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.06 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.13 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.03 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.05 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.27 Å. In the eleventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.02 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.07 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.04 Å. In the fourteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.07 Å. In the fifteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.98 Å. In the sixteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.74 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.82 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.78 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. In the twelfth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.72 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.77 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.68 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.73 Å. There are thirty-two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mo–O bond distances ranging from 2.04–2.26 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Mo–O bond distances ranging from 2.06–2.22 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Mo–O bond distances ranging from 2.07–2.21 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Mo–O bond distances ranging from 2.06–2.22 Å. In the ninth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the tenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the eleventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mo–O bond distances ranging from 2.06–2.25 Å. In the twelfth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 2.06–2.17 Å. In the thirteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mo–O bond distances ranging from 2.05–2.24 Å. In the fourteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the fifteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mo–O bond distances ranging from 2.05–2.24 Å. In the sixteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. In the seventeenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. In the eighteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mo–O bond distances ranging from 1.92–2.03 Å. In the nineteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 Å. In the twentieth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Mo–O bond distances ranging from 1.90–2.03 Å. In the twenty-first Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. In the twenty-second Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Mo–O bond distances ranging from 1.91–2.03 Å. In the twenty-third Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners with two MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Mo–O bond distances ranging from 1.92–2.01 Å. In the twenty-fourth Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two MoO6 octahedra and corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on KNaMoWO5 by Materials Project

KNaWMoO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.95 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.16 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.28 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.30 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.06 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.08 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.15 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.01 Å. In the ninth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.07 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.26 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.24 Å. In the twelfth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.07 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.19 Å. In the fourteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.06 Å. In the fifteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.99 Å. In the sixteenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.03 Å. There are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.88 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.78 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.65 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the twelfth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.80 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.84 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.74 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.66 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. There are sixteen inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–40°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the second W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the third W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the fourth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the fifth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the sixth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the seventh W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the eighth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the ninth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the tenth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the eleventh W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of W–O bond distances ranging from 1.90–2.09 Å. In the twelfth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the thirteenth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the fourteenth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the fifteenth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of W–O bond distances ranging from 1.91–2.08 Å. In the sixteenth W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. There are sixteen inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Mo–O bond distances ranging from 2.07–2.20 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mo–O bond distances ranging from 2.04–2.27 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Mo–O bond distances ranging from 2.04–2.18 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. In the seventh Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mo–O bond distances ranging from 2.05–2.18 Å. In the eighth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on SrCa3Mn4O10 by Materials Project

SrCa3Mn4O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.15 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.16 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.16 Å. There are twenty-four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.91 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.89 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.84 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.88 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.93 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.90 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.86 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.88 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.89 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.90 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.88 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.83 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.88 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.89 Å. There are thirty-two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Mn–O bond distances ranging from 1.97–2.09 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Mn–O bond distances ranging from 1.97–2.12 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 1.96–2.09 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.12 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.10 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the eighteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the nineteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the twentieth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the twenty-first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the twenty-second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the twenty-third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the twenty-fourth Mn3+ site, Mn3+ is bonded to four O2- atoms t

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La7SmMn4(FeO5)4 by Materials Project

SmLa7Mn4(FeO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.81 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.80 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.80 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.88 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.88 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.12 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.86 Å. In the ninth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.09 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.11 Å. In the eleventh La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.11 Å. In the twelfth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.13 Å. In the thirteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.85 Å. In the fifteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.86 Å. In the sixteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.85 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.11 Å. In the eighteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twentieth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.12 Å. In the twenty-first La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.12 Å. In the twenty-second La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.10 Å. In the twenty-third La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.13 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.12 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.87 Å. There are sixteen inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mn–O bond distances ranging from 2.02–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the sixth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the seventh Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the eighth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the ninth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the tenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the eleventh Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the twelfth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. There are sixteen inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Fe–O bond distances ranging from 2.05–2.31 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Fe–O bond distances ranging from 2.05–2.31 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Fe–O bond distances ranging from 2.06–2.31 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Fe–O bond distances ranging from 2.05–2.30 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of Fe–O bond distances ranging from 2.05–2.32 Å. In the eighth Fe2+ site,

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on BaSr7(Fe2O5)4 by Materials Project

BaSr7(Fe2O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.91 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.29 Å. There are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.00 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.98 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.96 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.95 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.21 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.97 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.88 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.03 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.01 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.98 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.97 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.98 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.98 Å. There are thirty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Fe–O bond distances ranging from 2.01–2.41 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.35 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.31 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Fe–O bond distances ranging from 2.02–2.28 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.34 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 2.00–2.33 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.24 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the twenty-third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the twenty-fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to f

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on BaSr7Ti6Mn2O20 by Materials Project

BaSr7Ti6Mn2O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. There are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.93 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.01 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.13 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.11 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.11 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.15 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.13 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.79 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.83 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.14 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.10 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.99 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.12 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.80 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.16 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.12 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.81 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.14 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.06 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.07 Å. There are twenty-four inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.94–2.38 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Ti–O bond distances ranging from 1.98–2.09 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.14 Å. In the fourth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the fifth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.93–2.40 Å. In the sixth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 1.82–2.51 Å. In the seventh Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 1.97–2.21 Å. In the eighth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the ninth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 1.98–2.16 Å. In the tenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the eleventh Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the twelfth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the thirteenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ti–O bond distances ranging from 1.98–2.46 Å. In the fourteenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.91–2.23 Å. In the fifteenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. In the sixteenth Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the seventeenth Ti+3.33+ site, Ti+3.33+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.81–1.92 Å. In the eighteenth Ti+3.33+ site, Ti+3.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–1.96 Å. In the nineteenth Ti+3.33+ site, Ti+3.33+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Ti–O bond distances ranging from 1.79–1.90 Å. In the twentieth Ti+3.33+ site, Ti+3.33+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–34°. All Ti–O bond lengths are 1.85 Å. In the twenty-first Ti+3.33+ site, Ti+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the twenty-second Ti+3.33+ site, Ti+3.33+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–1.95 Å. In the twenty-third Ti+3.33+ site, Ti+3.33+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–1.98 Å. In the twenty-fourth Ti+3.33+ site, Ti+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. There are eight inequivalent Mn2+ s

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr3Ca(Fe2O5)2 by Materials Project

Sr3Ca(Fe2O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.95 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.00 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.01 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.95 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.96 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.94 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.02 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.94 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.96 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.67 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.03 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.99 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.97 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.98 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.97 Å. There are thirty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Fe–O bond distances ranging from 2.00–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.01–2.21 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.22 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Fe–O bond distances ranging from 1.99–2.23 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 2.01–2.22 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.23 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twenty-third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the twenty-fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahe

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on SrCa3(Co2O5)2 by Materials Project

SrCa3(Co2O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.88 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.84 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.07 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.88 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. There are twenty-four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.92 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.94 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.89 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.95 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.81 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.88 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.90 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.91 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.85 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.97 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.83 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. There are thirty-two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.98–2.14 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.86–2.28 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Co–O bond distances ranging from 1.84–2.24 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Co–O bond distances ranging from 1.85–2.19 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.84–2.26 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Co–O bond distances ranging from 1.93–2.19 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.99–2.17 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.85–2.31 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.90–2.35 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.81–2.30 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.90–2.23 Å. In the thirteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.82–2.32 Å. In the fourteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.90–2.28 Å. In the fifteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.89–2.31 Å. In the seventeenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the eighteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the nineteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the twentieth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the twenty-first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the twenty-second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the twenty-third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the twenty-fourth Co3+ site, Co3+ is bonded to four O2- ato

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Ca7Mg(Co2O5)4 by Materials Project

Ca7Mg(Co2O5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.82 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.92 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.03 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.62 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.93 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.91 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.89 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.82 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.66 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.70 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.67 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.54 Å. In the twenty-fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.64 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.97 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.92 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.79 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.47 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.62 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.72 Å. There are thirty-two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Co–O bond distances ranging from 1.85–2.24 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Co–O bond distances ranging from 1.89–2.03 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Co–O bond distances ranging from 1.82–2.23 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Co–O bond distances ranging from 1.90–2.01 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Co–O bond distances ranging from 1.83–2.18 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.89–2.04 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Co–O bond distances ranging from 1.89–2.04 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Co–O bond distances ranging from 1.84–2.23 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Co–O bond distances ranging from 1.82–2.28 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Co–O bond distances ranging from 1.90–2.11 Å. In the thirteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Co–O bond distances ranging from 1.88–2.23 Å. In the fourteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Co–O bond distances ranging from 1.94–2.05 Å. In the fifteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Co–O bond distances ranging from 1.85–2.18 Å. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Co–O bond distances ranging from 1.93–2.03 Å. In the seventeenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the eighteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the nineteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. In the twentieth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the twenty-first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the twenty-second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the twenty-third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the twenty-fourt

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr3Ca5Fe4(CoO5)4 by Materials Project

Sr3Ca5Fe4(CoO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.85 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.91 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.90 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.86 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.81 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.91 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.83 Å. There are twenty inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.57 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.89 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.93 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.98 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.80 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.99 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.96 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. There are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of Fe–O bond distances ranging from 1.85–1.95 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are sixteen inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Co–O bond distances ranging from 1.93–2.22 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.86–2.28 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Co–O bond distances ranging from 1.95–2.21 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.86–2.31 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Co–O bond distances ranging from 1.94–2.24 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 1.85–2.21 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb14(P8Ir11)3 by Materials Project

Tb14(Ir11P8)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.13–3.40 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.16 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.35 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.36 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.14 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.97–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the fifth Tb site, Tb is bonded in a 7-coordinate geometry to eight Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.03–3.39 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.16 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.37 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.14 Å. In the seventh Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.42 Å. There are a spread of Tb–P bond distances ranging from 3.04–3.14 Å. In the eighth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.38 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.15 Å. In the ninth Tb site, Tb is bonded to six Ir and six P atoms to form distorted TbP6Ir6 cuboctahedra that share a cornercorner with one IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with two equivalent IrTb3P4Ir5 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 3.01–3.09 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.13 Å. In the tenth Tb site, Tb is bonded to ten Ir and six P atoms to form distorted TbP6Ir10 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 2.98–3.53 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.12 Å. In the eleventh Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.07 Å. In the twelfth Tb site, Tb is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.14–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.13 Å. In the thirteenth Tb site, Tb is bonded in a 12-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.12–3.28 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.09 Å. In the fourteenth Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.88–3.08 Å. There are thirty-three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to four Tb, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.45 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.79 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.43 Å. In the fifth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with three IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with three IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.83 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.61 Å. In the sixth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with seven IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.62 Å. In the seventh Ir site, Ir is bonded in a 10-coordinate geometry to three Tb, three Ir, and four P atoms. There are one shorter (2.73 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.30–2.70 Å. In the eighth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with five IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.63 Å. In the ninth Ir site, Ir is bonded in a 11-coordinate geometry to three Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are two shorter (2.45 Å) and two longer (2.51 Å) Ir–P bond lengths. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.62 Å) Ir–P bond lengths. In the eleventh Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the thirteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.33–2.35 Å. In the fourteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the fifteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the sixteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.34 Å. In the seventeenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.90 Å. There are a spread of Ir–P bond distances ranging from 2.34–2.51 Å. In the eighteenth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the nineteenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.28–2.53 Å. In the twentieth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the twenty-first Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.49 Å. In the twenty-second Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with six IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.53 Å. In the twenty-third Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share a cornercorner with one TbP6Ir6 cuboctahedra, corners with four IrTb4P4Ir4 cuboctahedra, and faces with two equivalent IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.40–2.53 Å. In the twenty-fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with five IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.39–2.52 Å. In the twenty-fifth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. All Ir–Ir bond lengths are 2.81 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Ir–P bond lengths. In the twenty-sixth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–P bond lengths. In the twenty-seventh Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.46–2.49 Å. In the twenty-eighth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.57 Å. In the twenty-ninth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.59 Å. In the thirtieth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with eight IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with seven IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond di

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on K5Na3Ta5Nb3O20 by Materials Project

K5Na3Ta5Nb3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.96 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.92 Å. In the third K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.91 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.94 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.36 Å. In the sixth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.98 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.08 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.93 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.98 Å. In the tenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.99 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.99 Å. In the twelfth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.94 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.92 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.98 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.91 Å. In the seventeenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.97 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.97 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the twentieth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.17 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.63–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.83 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.89 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the tenth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.10 Å. In the eleventh Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.72–3.03 Å. In the twelfth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.99 Å. There are twenty inequivalent Ta+4.60+ sites. In the first Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ta–O bond distances ranging from 1.99–2.13 Å. In the second Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–O bond distances ranging from 1.92–2.12 Å. In the third Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ta–O bond distances ranging from 2.00–2.06 Å. In the fourth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–O bond distances ranging from 2.01–2.08 Å. In the fifth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–O bond distances ranging from 1.97–2.23 Å. In the sixth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.94–2.14 Å. In the seventh Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ta–O bond distances ranging from 1.95–2.13 Å. In the eighth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ta–O bond distances ranging from 1.94–2.07 Å. In the ninth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.14 Å. In the tenth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ta–O bond distances ranging from 2.00–2.06 Å. In the eleventh Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–O bond distances ranging from 1.95–2.15 Å. In the twelfth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–O bond distances ranging from 1.98–2.16 Å. In the thirteenth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–O bond distances ranging from 2.00–2.15 Å. In the fourteenth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 2.01–2.05 Å. In the fifteenth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the sixteenth Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the seventeenth Ta+4.60+ site, Ta+4.60+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.04 Å. In the eighteenth Ta+4.60+ site, Ta+4.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.02 Å. In the nineteenth Ta+4.60+ site, Ta+4.60+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.03 Å. In the twentieth Ta+4.60+ site, Ta+4.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.03 Å. There are twelve inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–27°. There is two shorter (1.93 Å) and two longer (2.00 Å) Nb–O bond length. In the second Nb3+ site, Nb3+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two TaO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Nb–O bond distances ranging from 1.95–2.00 Å. In the third Nb3+ site, Nb3+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–31°. There are a spread of Nb–O bond distances ranging from 1.93–2.02 Å. In the fourth Nb3+ site, Nb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the fifth Nb3+ site, Nb3+ is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on BaSr7Ti7MnO20 by Materials Project

BaSr7Ti7MnO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. There are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.90 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.25 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.16 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.14 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.20 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.87 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.17 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–3.17 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.04 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.16 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.06 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.10 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.16 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.14 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.14 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.01 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.94 Å. There are twenty-eight inequivalent Ti+3.14+ sites. In the first Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ti–O bond distances ranging from 2.00–2.22 Å. In the second Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ti–O bond distances ranging from 1.96–2.39 Å. In the third Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ti–O bond distances ranging from 1.98–2.41 Å. In the fourth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the fifth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ti–O bond distances ranging from 1.99–2.12 Å. In the sixth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 1.98–2.20 Å. In the seventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 1.97–2.15 Å. In the eighth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the ninth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ti–O bond distances ranging from 2.00–2.37 Å. In the tenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the eleventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the twelfth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the thirteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.21 Å. In the fourteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 1.96–2.40 Å. In the fifteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 1.99–2.14 Å. In the sixteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ti–O bond distances ranging from 1.98–2.26 Å. In the seventeenth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the eighteenth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ti–O bond distances ranging from 1.84–1.88 Å. In the nineteenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. In the twentieth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. In the twenty-first Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Ti–O bond distances ranging from 1.87–1.96 Å. In the twenty-second Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the twenty-third Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the twenty-fourth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on K5Na3Ta4Nb4O20 by Materials Project

K5Na3Ta4Nb4O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.92 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.92 Å. In the third K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.95 Å. In the fourth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.94 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.08 Å. In the sixth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.05 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. In the eighth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.97 Å. In the ninth K1+ site, K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.94 Å. In the tenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.09 Å. In the twelfth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.91 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.95 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.94 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.93 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.96 Å. In the seventeenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.95 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.00 Å. In the nineteenth K1+ site, K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.99 Å. In the twentieth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.23 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.07 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.88 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.71 Å. In the eighth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.03 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.70 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.93 Å. In the eleventh Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.68–3.09 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.95 Å. There are sixteen inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ta–O bond distances ranging from 1.92–2.26 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Ta–O bond distances ranging from 1.94–2.12 Å. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 2.00–2.09 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–O bond distances ranging from 1.97–2.13 Å. In the fifth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.26 Å. In the sixth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ta–O bond distances ranging from 1.95–2.13 Å. In the seventh Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the eighth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the ninth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ta–O bond distances ranging from 1.97–2.15 Å. In the tenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the eleventh Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ta–O bond distances ranging from 1.96–2.13 Å. In the twelfth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. In the thirteenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ta–O bond distances ranging from 1.93–2.18 Å. In the fourteenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. In the fifteenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. In the sixteenth Ta+4.50+ site, Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Ta–O bond distances ranging from 1.93–2.18 Å. There are sixteen inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Nb–O bond distances ranging from 1.93–2.02 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Nb–O bond distances ranging from 1.96–2.01 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.06 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Nb–O bond distances ranging from 1.92–2.00 Å. In the seventh Nb+3.50+ site, Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the eighth Nb+3.50+ site, Nb+3.50+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share corners with two TaO6 octahedra and corners with two NbO4 trigonal pyr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Ti7MnO20 by Materials Project

Ba3Sr5Ti7MnO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.13 Å. In the ninth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.14 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. There are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.20 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.98 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.12 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.16 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.10 Å. There are twenty-eight inequivalent Ti+3.14+ sites. In the first Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.23 Å. In the second Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the third Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.61 Å. In the fourth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 trigonal pyramid, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the fifth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the sixth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.20 Å. In the seventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.27 Å. In the eighth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.46 Å. In the tenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the eleventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.02–2.14 Å. In the twelfth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the thirteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.18 Å. In the fourteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.95–2.33 Å. In the fifteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.99–2.19 Å. In the sixteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.22 Å. In the seventeenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the eighteenth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ti–O bond distances ranging from 1.83–1.89 Å. In the nineteenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.01 Å. In the twentieth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.97 Å. In the twenty-first Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Ti–O bond distances ranging from 1.85–1.97 Å. In the twenty-second Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.94 Å. In the twenty-third Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the twenty-fourth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the twenty-fifth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt a

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Cu29(Ag6As7)2 by Materials Project

Cu29(Ag6As7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.01 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.92–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–2.99 Å. There are one shorter (2.84 Å) and one longer (2.85 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.93–3.05 Å. In the third Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.02 Å. There are a spread of Ag–Cu bond distances ranging from 2.83–2.99 Å. There are a spread of Ag–As bond distances ranging from 2.91–3.27 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Ag–Ag bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.94–3.09 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 11-coordinate geometry to four Ag1+, three Cu+1.03+, and four As3- atoms. There are one shorter (2.99 Å) and two longer (3.01 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.79–2.93 Å. There are a spread of Ag–As bond distances ranging from 2.93–3.22 Å. In the sixth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with eight CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with three AgCu4Ag4As4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 3.00–3.02 Å. There are a spread of Ag–Cu bond distances ranging from 2.77–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.08–3.22 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.03 Å. There are a spread of Ag–Cu bond distances ranging from 2.80–2.98 Å. There are a spread of Ag–As bond distances ranging from 2.91–3.25 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Ag bond distances ranging from 2.99–3.02 Å. There are a spread of Ag–Cu bond distances ranging from 2.78–2.91 Å. There are a spread of Ag–As bond distances ranging from 3.07–3.20 Å. In the ninth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with ten CuAgAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with two AgCu4Ag4As4 cuboctahedra. There are two shorter (2.98 Å) and one longer (3.01 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.78–2.90 Å. There are a spread of Ag–As bond distances ranging from 3.07–3.20 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four Ag1+, three Cu+1.03+, and four As3- atoms. There are one shorter (2.99 Å) and two longer (3.00 Å) Ag–Ag bond lengths. There are two shorter (2.82 Å) and one longer (2.93 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.94–3.12 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are two shorter (3.00 Å) and one longer (3.01 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.79–2.91 Å. There are a spread of Ag–As bond distances ranging from 3.07–3.21 Å. In the twelfth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with eight CuAgAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with three AgCu4Ag4As4 cuboctahedra. The Ag–Ag bond length is 3.00 Å. There are two shorter (2.79 Å) and two longer (2.82 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 3.09–3.24 Å. In the thirteenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with two AgCu4Ag4As4 cuboctahedra, corners with nine CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with two AgCu4Ag4As4 cuboctahedra. The Ag–Ag bond length is 2.97 Å. There are a spread of Ag–Cu bond distances ranging from 2.78–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.10–3.26 Å. In the fourteenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with eight CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with three AgCu4Ag4As4 cuboctahedra. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Cu bond distances ranging from 2.77–2.87 Å. There are a spread of Ag–As bond distances ranging from 3.05–3.22 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. The Ag–Ag bond length is 3.02 Å. There are a spread of Ag–Cu bond distances ranging from 2.84–2.99 Å. There are a spread of Ag–As bond distances ranging from 2.92–3.28 Å. In the sixteenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with two equivalent AgCu4Ag4As4 cuboctahedra, corners with eight CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with three AgCu4Ag4As4 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.78–2.86 Å. There are a spread of Ag–As bond distances ranging from 3.05–3.25 Å. In the seventeenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with nine CuAgAs4 tetrahedra, edges with four CuAs4 tetrahedra, and faces with two AgCu4Ag4As4 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.78–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.09–3.25 Å. In the eighteenth Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share corners with five AgCu4Ag4As4 cuboctahedra, corners with ten CuAgAs4 tetrahedra, edges with four CuAs4 tetrahedra, and a faceface with one AgCu4Ag4As4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.97–3.01 Å. There are a spread of Ag–Cu bond distances ranging from 2.82–2.89 Å. There are a spread of Ag–As bond distances ranging from 3.09–3.13 Å. In the nineteenth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Ag–Ag bond lengths. There are one shorter (2.83 Å) and one longer (2.84 Å) Ag–Cu bond lengths. There are a spread of Ag–As bond distances ranging from 2.93–2.97 Å. In the twentieth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. The Ag–Ag bond length is 3.00 Å. Both Ag–Cu bond lengths are 2.84 Å. There are three shorter (2.97 Å) and one longer (2.99 Å) Ag–As bond lengths. In the twenty-first Ag1+ site, Ag1+ is bonded to four Ag1+, four Cu+1.03+, and four As3- atoms to form distorted AgCu4Ag4As4 cuboctahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with nine CuAs4 tetrahedra, edges with four CuAs4 tetrahedra, and a faceface with one AgCu4Ag4As4 cuboctahedra. There are one shorter (2.98 Å) and one longer (3.02 Å) Ag–Ag bond lengths. There are a spread of Ag–Cu bond distances ranging from 2.77–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.10–3.23 Å. In the twenty-second Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Cu bond distances ranging from 2.84–2.99 Å. There are a spread of Ag–As bond distances ranging from 2.89–3.24 Å. In the twenty-third Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to four Ag1+, four Cu+1.03+, and four As3- atoms. There are a spread of Ag–Cu bond distances ranging from 2.78–2.83 Å. There are a spread of Ag–As bond distances ranging from 3.08–3.25 Å. In the twenty-fourth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+, two Cu+1.03+, and four As3- atoms. Both Ag–Cu bond lengths are 2.84 Å. There are a spread of Ag–As bond distances ranging from 2.94–3.07 Å. There are fifty-eight inequivalent Cu+1.03+ sites. In the first Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAgAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.46–2.67 Å. In the second Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share corners with two AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAgAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.48–2.65 Å. In the third Cu+1.03+ site, Cu+1.03+ is bonded to one Ag1+ and four As3- atoms to form distorted CuAgAs4 tetrahedra that share corners with two AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.47–2.71 Å. In the fourth Cu+1.03+ site, Cu+1.03+ is bonded to one Ag1+ and four As3- atoms to form distorted CuAgAs4 tetrahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.47–2.72 Å. In the fifth Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share corners with two AgCu4Ag4As4 cuboctahedra, corners with ten CuAgAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.44–2.69 Å. In the sixth Cu+1.03+ site, Cu+1.03+ is bonded to one Ag1+ and four As3- atoms to form distorted CuAgAs4 tetrahedra that share corners with three AgCu4Ag4As4 cuboctahedra, corners with ten CuAgAs4 tetrahedra, and edges with three CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.46–2.72 Å. In the seventh Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, an edgeedge with one AgCu4Ag4As4 cuboctahedra, and edges with three CuAgAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.46–2.65 Å. In the eighth Cu+1.03+ site, Cu+1.03+ is bonded to four As3- atoms to form distorted CuAs4 tetrahedra that share a cornercorner with one AgCu4Ag4As4 cuboctahedra, corners with ten CuAs4 tetrahedra, and edges with three CuAgAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.47–2.72 Å. In the ninth Cu+1.03+ site, Cu+1.03+ is bo

36 MATERIALS SCIENCE↗
DOE OSTI2015

Materials Data on Li26(B24O)3 by Materials Project

Li26(B24O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Li sites. In the first Li site, Li is bonded in a distorted single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.40–2.76 Å. The Li–O bond length is 1.95 Å. In the second Li site, Li is bonded in a 1-coordinate geometry to one Li and fourteen B atoms. The Li–Li bond length is 2.39 Å. There are a spread of Li–B bond distances ranging from 2.28–2.73 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.45–2.79 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to three Li and eighteen B atoms. There are a spread of Li–Li bond distances ranging from 2.83–3.17 Å. There are a spread of Li–B bond distances ranging from 2.44–2.80 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.44–2.75 Å. In the sixth Li site, Li is bonded in a distorted single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.31–2.78 Å. The Li–O bond length is 1.92 Å. In the seventh Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. The Li–Li bond length is 2.83 Å. There are a spread of Li–B bond distances ranging from 2.47–2.65 Å. The Li–O bond length is 1.96 Å. In the eighth Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. The Li–Li bond length is 2.82 Å. There are a spread of Li–B bond distances ranging from 2.47–2.61 Å. The Li–O bond length is 1.97 Å. In the ninth Li site, Li is bonded in a 11-coordinate geometry to three Li and eight B atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.29–2.43 Å. In the tenth Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. There are a spread of Li–B bond distances ranging from 2.38–2.62 Å. The Li–O bond length is 1.95 Å. In the eleventh Li site, Li is bonded in a distorted single-bond geometry to eight B and one O atom. There are a spread of Li–B bond distances ranging from 2.51–2.67 Å. The Li–O bond length is 1.96 Å. In the twelfth Li site, Li is bonded in a distorted single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.37–2.61 Å. The Li–O bond length is 1.96 Å. In the thirteenth Li site, Li is bonded in a distorted single-bond geometry to one Li, eight B, and one O atom. The Li–Li bond length is 2.94 Å. There are a spread of Li–B bond distances ranging from 2.47–2.81 Å. The Li–O bond length is 1.93 Å. In the fourteenth Li site, Li is bonded in a distorted single-bond geometry to one Li, seven B, and one O atom. The Li–Li bond length is 2.93 Å. There are a spread of Li–B bond distances ranging from 2.46–2.82 Å. The Li–O bond length is 1.94 Å. In the fifteenth Li site, Li is bonded in a 8-coordinate geometry to twelve B atoms. There are a spread of Li–B bond distances ranging from 2.35–2.76 Å. In the sixteenth Li site, Li is bonded in a 6-coordinate geometry to two Li and eighteen B atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.46–2.79 Å. In the seventeenth Li site, Li is bonded in a 6-coordinate geometry to two Li and eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.48–2.79 Å. In the eighteenth Li site, Li is bonded in a 4-coordinate geometry to one Li and seven B atoms. There are a spread of Li–B bond distances ranging from 2.25–2.81 Å. In the nineteenth Li site, Li is bonded in a 6-coordinate geometry to two Li and eighteen B atoms. There are a spread of Li–B bond distances ranging from 2.47–2.78 Å. In the twentieth Li site, Li is bonded in a distorted single-bond geometry to one Li, seven B, and one O atom. There are a spread of Li–B bond distances ranging from 2.42–2.83 Å. The Li–O bond length is 1.94 Å. In the twenty-first Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. There are a spread of Li–B bond distances ranging from 2.38–2.83 Å. The Li–O bond length is 1.94 Å. In the twenty-second Li site, Li is bonded in a distorted single-bond geometry to seven B and one O atom. There are a spread of Li–B bond distances ranging from 2.42–2.83 Å. The Li–O bond length is 1.95 Å. In the twenty-third Li site, Li is bonded in a 4-coordinate geometry to one Li and seven B atoms. There are a spread of Li–B bond distances ranging from 2.25–2.79 Å. In the twenty-fourth Li site, Li is bonded in a distorted single-bond geometry to one Li, seven B, and one O atom. There are a spread of Li–B bond distances ranging from 2.42–2.81 Å. The Li–O bond length is 1.95 Å. In the twenty-fifth Li site, Li is bonded in a distorted single-bond geometry to one Li, six B, and one O atom. There are a spread of Li–B bond distances ranging from 2.45–2.62 Å. The Li–O bond length is 1.97 Å. In the twenty-sixth Li site, Li is bonded in a distorted single-bond geometry to six B and one O atom. There are a spread of Li–B bond distances ranging from 2.45–2.60 Å. The Li–O bond length is 1.96 Å. There are seventy-two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the third B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the eighth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.81 Å. In the tenth B site, B is bonded in a 1-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the eleventh B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) B–B bond length. In the thirteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) B–B bond length. In the fourteenth B site, B is bonded in a 7-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the fifteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the sixteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.65 Å) and three longer (1.76 Å) B–B bond length. In the seventeenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.65–1.77 Å. In the eighteenth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.78 Å. In the nineteenth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the twentieth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the twenty-first B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.81 Å. In the twenty-second B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. In the twenty-third B site, B is bonded in a 7-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.82 Å. In the twenty-fifth B site, B is bonded in a 7-coordinate geometry to two Li and five B atoms. There is one shorter (1.68 Å) and two longer (1.74 Å) B–B bond length. In the twenty-sixth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.69 Å) and one longer (1.75 Å) B–B bond length. In the twenty-seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.70 Å) and one longer (1.75 Å) B–B bond length. In the twenty-eighth B site, B is bonded in a 7-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the twenty-ninth B site, B is bonded in a 7-coordinate geometry to two Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the thirtieth B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) B–B bond length. In the thirty-first B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There is one shorter (1.75 Å) and two longer (1.77 Å) B–B bond length. In the thirty-second B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.74–1.77 Å. In the thirty-third B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.78 Å. In the thirty-fourth B site, B is bonded in a 1-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the thirty-fifth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the thirty-sixth B site, B is bonded in a 1-coordinate geometry to three Li and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the thirty-seventh B site, B is bonded in a 9-coordinate geometry to four Li and five B atoms. Both B–B bond lengths are 1.76 Å. In the thirty-eighth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. Both B–B bond lengths are 1.77 Å. In the thirty-ninth B site, B is bonded in a 1-coordinate geometry to three Li and five B atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) B–B bond length. In the fortieth B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the forty-first B site, B is bonded in a 8-coordinate geometry to three Li and five B atoms. There is one shorter (1.70 Å) and one longer (1.8

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be4B4O11 by Materials Project

Na2Be4B4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.82 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Na–O bond lengths. In the eleventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.01 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.09 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.71 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.00 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.28 Å. There are thirty-two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.69 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.67 Å. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the seventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the eighth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Be–O bond length. In the ninth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the tenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the eleventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the twelfth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. In the fourteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. In the fifteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. In the sixteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the seventeenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the eighteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the nineteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the twentieth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. In the twenty-first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Be–O bond length. In the twenty-second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the twenty-third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the twenty-fourth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.71 Å. In the twenty-fifth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the twenty-sixth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the twenty-seventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the twenty-eighth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the twenty-ninth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the thirtieth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the thirty-first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the thirty-second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. There are thirty-two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the twenty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twenty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances rangi

36 MATERIALS SCIENCE↗