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DOE OSTI2018

Materials Data on SrCa7TiMn7O20 by Materials Project

SrCa7TiMn7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.43–3.13 Å. In the second 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 2.46–2.79 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 2.42–2.77 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 2.40–2.88 Å. 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 2.30–2.91 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 2.28–2.90 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 2.31–2.85 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 2.26–2.92 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 2.33–2.84 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 2.30–2.93 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 2.35–2.82 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 2.32–2.86 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 2.29–2.86 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 2.32–2.88 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 2.31–2.95 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 2.33–2.83 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 2.23–2.98 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 2.30–2.86 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 2.30–2.91 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 2.29–2.90 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 2.28–2.84 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 2.38–2.89 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 2.28–2.93 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.01 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 2.35–2.88 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 2.34–2.88 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 2.35–2.87 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 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 2.30–2.89 Å. In the twenty-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 2.29–2.80 Å. In the twenty-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 2.35–2.88 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 2.30–2.86 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. There are twenty-eight inequivalent Mn+2.86+ sites. In the first Mn+2.86+ site, Mn+2.86+ 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 10–14°. There are a spread of Mn–O bond distances ranging from 1.95–2.07 Å. In the second Mn+2.86+ site, Mn+2.86+ 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 7–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. In the third Mn+2.86+ site, Mn+2.86+ 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 10–13°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. In the fourth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Mn–O bond distances ranging from 1.97–2.04 Å. In the fifth Mn+2.86+ site, Mn+2.86+ 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 8–13°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the sixth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Mn–O bond distances ranging from 1.92–2.20 Å. In the seventh Mn+2.86+ site, Mn+2.86+ 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 1.97–2.10 Å. In the eighth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Mn–O bond distances ranging from 1.91–2.17 Å. In the ninth Mn+2.86+ site, Mn+2.86+ 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 12–14°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the tenth Mn+2.86+ site, Mn+2.86+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Mn–O bond distances ranging from 1.91–2.19 Å. In the eleventh Mn+2.86+ site, Mn+2.86+ 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 9–13°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the twelfth Mn+2.86+ site, Mn+2.86+ 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 12–14°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the thirteenth Mn+2.86+ site, Mn+2.86+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the fourteenth Mn+2.86+ site, Mn+2.86+ 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 26–31°. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the fifteenth Mn+2.86+ site, Mn+2.86+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Mn–O bond distances ranging from 2.00–2.10 Å. In the sixteenth Mn+2.86+ site, Mn+2.86+ 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 25–32°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the seventeenth Mn+2.86+ site, Mn+2.86+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mn–O

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr4Ca4Mn5Fe3O20 by Materials Project

Sr4Ca4Mn5Fe3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.52–3.10 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 2.46–3.01 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 2.54–2.98 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 2.49–3.08 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 2.45–3.14 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 2.50–2.99 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 2.51–2.98 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 2.45–3.15 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 2.47–3.05 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 2.52–2.98 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 2.51–2.99 Å. In the twelfth 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 2.49–3.02 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 2.51–3.07 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 2.50–3.11 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 2.51–3.07 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 2.45–3.14 Å. There are sixteen 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 2.36–2.92 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 2.39–2.83 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 2.38–2.86 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 2.33–3.00 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 2.37–2.88 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.80 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 2.34–2.88 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 2.36–2.87 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 2.33–2.94 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 2.38–2.87 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 2.32–2.97 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 2.34–2.94 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 2.42–2.92 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 2.36–2.94 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 2.41–2.86 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 2.36–2.95 Å. There are twenty inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 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 1.93–2.11 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Mn–O bond distances ranging from 1.87–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the seventh Mn3+ site, Mn3+ 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 23–29°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the ninth Mn3+ site, Mn3+ 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 18–32°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the eleventh Mn3+ site, Mn3+ 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 21–30°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the twelfth Mn3+ site, Mn3+ 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 18–28°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the fifteenth Mn3+ site, Mn3+ 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 21–29°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. In the sixteenth Mn3+ site, Mn3+ 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 20–25°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. In the eighteenth Mn3+ site, Mn3+ 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 19–27°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the nineteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the twentieth Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with two FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Fe–O bond distances ranging from 1.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Ca7MgFeCo7O20 by Materials Project

Ca7MgFeCo7O20 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 2.32–2.87 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 2.30–2.93 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 2.33–2.87 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 2.29–2.96 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 2.34–2.92 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 2.33–2.92 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 2.33–2.92 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 2.33–2.76 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 2.30–2.97 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 2.31–2.83 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 2.33–2.89 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 2.32–2.89 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 2.31–2.91 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 2.28–2.59 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 2.35–2.96 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 2.31–2.94 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 2.28–2.88 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 2.34–2.88 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 2.28–2.57 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 2.32–2.86 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 2.37–2.71 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 2.30–2.91 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 2.37–2.78 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 2.28–3.00 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 2.32–2.75 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.96 Å. In the twenty-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 2.34–2.91 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 2.33–2.90 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.73 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.50 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.79 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.76 Å. There are four 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, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 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 octahedral tilt angles are 39°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 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 CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. There are twenty-eight 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 12–21°. There are a spread of Co–O bond distances ranging from 1.83–2.22 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 CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Co–O bond distances ranging from 1.91–2.19 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 12–25°. There are a spread of Co–O bond distances ranging from 1.88–2.19 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Co–O bond distances ranging from 1.93–2.16 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.82–2.17 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 11–14°. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Co–O bond distances ranging from 1.86–2.16 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 10–25°. There are a spread of Co–O bond distances ranging from 1.83–2.20 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Co–O bond distances ranging from 1.83–2.21 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Co–O bond distances ranging from 1.86–2.16 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 11–15°. There are a spread of Co–O bond distances ranging from 1.90–2.19 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 12–15°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. In the fifteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Co–O bond distances ranging from 1.83–2.17 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 11–13°. There are a spread of Co–O bond distances ranging from 1.91–2.20 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 30–53°. 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 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr7CaFe5Co3O20 by Materials Project

Sr7CaFe5Co3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight 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 2.45–2.88 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 2.46–2.86 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 2.46–2.88 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 2.47–2.96 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 2.45–2.88 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 2.45–2.88 Å. In the seventh 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 2.50–2.95 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 2.49–3.15 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 2.49–2.95 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 2.44–2.90 Å. In the eleventh 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 2.47–2.95 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 2.44–2.93 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 2.48–2.87 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 2.44–2.93 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 2.45–2.90 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 2.47–3.20 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 2.46–2.87 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 2.45–2.85 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 2.47–2.95 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 2.45–2.89 Å. In the twenty-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 2.52–2.79 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 2.48–2.91 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 2.52–2.81 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.16 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 2.48–2.86 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 2.46–2.91 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 2.49–2.88 Å. There are four 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 2.38–2.62 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 2.33–2.61 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 2.37–2.58 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 2.36–2.92 Å. There are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 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 1.94–2.29 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Fe–O bond distances ranging from 1.92–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 Fe–O bond distances ranging from 1.96–2.32 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with two CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Fe–O bond distances ranging from 1.93–2.26 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of Fe–O bond distances ranging from 1.85–1.96 Å. In the sixth 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 27–29°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 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 28–37°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–30°. 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 29–36°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 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 octahedra tilt angles range from 29–30°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 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 29–35°. There are a spread of Fe–O bond distances ranging from 1.85–1.96 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 30–31°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–33°. 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 27–39°. 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 29–32°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the eighteenth 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 29–32°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 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 1.87–1.95 Å. In the twentieth 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 29–31°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. There are twelve inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.91–2.40 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner w

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La4Sm4Co7CuO20 by Materials Project

Sm4La4Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.30–2.69 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 2.31–2.80 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 2.31–2.67 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 2.28–2.77 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.95 Å. In the sixth 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 2.30–2.74 Å. In the seventh 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 2.32–2.79 Å. In the eighth 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 2.27–2.72 Å. In the ninth 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 2.28–2.77 Å. In the tenth 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 2.26–2.70 Å. In the eleventh 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 2.28–2.71 Å. In the twelfth 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 2.29–2.78 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.96 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–3.00 Å. In the fifteenth 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 2.28–2.73 Å. In the sixteenth 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 2.29–2.72 Å. There are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.94 Å. In the 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 2.35–2.84 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the eighth 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 2.34–3.10 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.97 Å. In the tenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.07 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.92 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.94 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.94 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.93 Å. In the fifteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.03 Å. There are twenty-eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ 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 16–17°. There are a spread of Co–O bond distances ranging from 1.99–2.31 Å. In the second Co2+ site, Co2+ 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 16–17°. There are a spread of Co–O bond distances ranging from 1.99–2.30 Å. In the third Co2+ site, Co2+ 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 16–19°. There are a spread of Co–O bond distances ranging from 1.99–2.29 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Co–O bond distances ranging from 2.01–2.29 Å. In the fifth Co2+ site, Co2+ 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 17–18°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Co–O bond distances ranging from 2.01–2.27 Å. In the seventh Co2+ site, Co2+ 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 17–19°. There are a spread of Co–O bond distances ranging from 2.01–2.29 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the ninth Co2+ site, Co2+ 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 16–17°. There are four shorter (1.99 Å) and two longer (2.25 Å) Co–O bond lengths. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Co–O bond distances ranging from 2.00–2.24 Å. In the eleventh Co2+ site, Co2+ 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 16–17°. There are a spread of Co–O bond distances ranging from 2.01–2.25 Å. In the twelfth Co2+ site, Co2+ 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 16–18°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the fourteenth Co2+ site, Co2+ 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 40–43°. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the sixteenth Co2+ site, Co2+ 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 41–46°. There are a spread of Co–O bond distances ranging from 1.96–2.05 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the eighteenth Co2+ site, Co2+ 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 41–42°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the nineteenth Co2+ site, Co2+ 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 40–49°. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the twenty-first Co2+ site, Co2+ 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 41–49°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the twenty-second Co2+ site, Co2+ 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 40–45°. There are a spread of Co–O bond distances r

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on KNa7V7CrO20 by Materials Project

KNa7V7CrO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.51–2.81 Å. In the second 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 2.51–2.81 Å. In the third 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 2.51–2.80 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 2.51–2.82 Å. There are twenty-eight 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 2.34–2.90 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 2.40–2.93 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 2.35–2.90 Å. In the fourth 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 2.35–2.90 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 2.40–2.89 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 2.35–2.90 Å. In the seventh 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 2.30–2.91 Å. In the eighth 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 2.35–2.93 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.95 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 2.35–2.92 Å. In the eleventh 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 2.30–2.91 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 2.36–2.88 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.95 Å. In the fourteenth 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 2.35–2.88 Å. In the fifteenth 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 2.38–2.88 Å. In the sixteenth 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 2.34–2.90 Å. In the seventeenth 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 2.35–2.90 Å. In the eighteenth 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 2.40–2.87 Å. In the nineteenth 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 2.34–2.90 Å. In the twentieth 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 2.35–2.90 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.95 Å. In the twenty-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 2.36–2.88 Å. In the twenty-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 2.30–2.91 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. In the twenty-fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.95 Å. In the twenty-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 2.35–2.88 Å. In the twenty-seventh 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 2.30–2.91 Å. In the twenty-eighth 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 2.35–2.88 Å. There are twenty-eight inequivalent V+4.14+ sites. In the first V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the second V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.83–2.11 Å. In the third V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the fourth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of V–O bond distances ranging from 1.79–2.09 Å. In the fifth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.83–2.10 Å. In the sixth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.85–2.08 Å. In the seventh V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the eighth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.83–2.11 Å. In the ninth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. In the tenth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the eleventh V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of V–O bond distances ranging from 1.86–2.22 Å. In the twelfth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.83–2.10 Å. In the thirteenth V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. In the fourteenth V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the fifteenth V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the sixteenth V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the seventeenth V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. In the eighteenth V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the nineteenth V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the twentieth V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the twenty-first V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the twenty-second V+4.14+ site, V+4.14+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. T

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La7SmMn7FeO20 by Materials Project

SmLa7Mn7FeO20 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 2.30–2.94 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 2.31–2.90 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 2.31–2.86 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 2.32–2.92 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 2.35–2.93 Å. In the second 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 2.36–2.95 Å. In the third 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 2.35–2.95 Å. In the fourth 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 2.35–2.95 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 2.35–2.91 Å. In the 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 2.35–2.95 Å. In the seventh 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 2.36–2.94 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 2.36–2.95 Å. In the ninth 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 2.35–2.97 Å. In the tenth 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 2.34–3.01 Å. In the eleventh 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 2.35–2.95 Å. In the twelfth 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 2.36–2.93 Å. In the thirteenth 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 2.34–2.98 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 2.32–2.91 Å. In the fifteenth 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 2.35–2.96 Å. In the sixteenth 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 2.35–2.94 Å. In the seventeenth 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 2.36–2.89 Å. In the eighteenth 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 2.34–2.99 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 2.34–2.96 Å. In the twentieth 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 2.37–2.94 Å. In the twenty-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 2.37–2.94 Å. In the twenty-second 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 2.36–3.03 Å. In the twenty-third 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 2.34–2.97 Å. In the twenty-fourth 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 2.34–2.97 Å. In the twenty-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 2.35–2.97 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 2.34–2.95 Å. In the twenty-seventh 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 2.36–2.94 Å. In the twenty-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 2.35–2.93 Å. There are twenty-eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 22–23°. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. In the second Mn2+ site, Mn2+ 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 22–23°. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. In the third Mn2+ site, Mn2+ 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 23–24°. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 2.08–2.37 Å. In the fifth Mn2+ site, Mn2+ 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 22–23°. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 2.11–2.33 Å. In the seventh Mn2+ site, Mn2+ 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 22–23°. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. In the eighth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 2.09–2.33 Å. In the ninth Mn2+ site, Mn2+ 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 22–23°. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. In the tenth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. In the eleventh Mn2+ site, Mn2+ 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 22–24°. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. In the twelfth Mn2+ site, Mn2+ 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 22–23°. There are a spread of Mn–O bond distances ranging from 2.08–2.35 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 2.02–2.15 Å. In the fourteenth Mn2+ site, Mn2+ 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 49–50°. There are a spread of Mn–O bond distances ranging from 2.04–2.15 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the sixteenth Mn2+ site, Mn2+ 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 50°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the eighteenth Mn2+ site, Mn2+ 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 50°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the nineteenth Mn2+ site, Mn2+ 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 48–54°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the twentieth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the twenty-first Mn2+ site, Mn2+ 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 49–53°. There are a spread of Mn–O bond distances ranging from 2.03–2.14 Å. In the twenty-second Mn2+ site, Mn2+ 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 49–53°. There are a

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La6Sm2Co7AgO20 by Materials Project

Sm2La6Co7AgO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.29–2.68 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 2.28–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–3.02 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.99 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–3.02 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.92 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.97 Å. There are twenty-four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.95 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.97 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.95 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.23–3.05 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.88 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.93 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.01 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.91 Å. In the twelfth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.97 Å. In the thirteenth 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 2.33–2.97 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.09 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the nineteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.97 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.87 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 2.31–3.07 Å. In the twenty-second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.95 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.94 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.93 Å. There are twenty-eight inequivalent Co+2.14+ sites. In the first Co+2.14+ site, Co+2.14+ 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 1.96–2.28 Å. In the second Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. In the third Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Co–O bond distances ranging from 1.97–2.28 Å. In the fourth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. In the fifth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Co–O bond distances ranging from 1.98–2.22 Å. In the sixth Co+2.14+ site, Co+2.14+ 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 1.96–2.29 Å. In the seventh Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.98–2.22 Å. In the eighth Co+2.14+ site, Co+2.14+ 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 13–18°. There are a spread of Co–O bond distances ranging from 1.96–2.31 Å. In the ninth Co+2.14+ site, Co+2.14+ 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 16–18°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the tenth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Co–O bond distances ranging from 1.97–2.24 Å. In the eleventh Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Co–O bond distances ranging from 1.98–2.21 Å. In the twelfth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Co–O bond distances ranging from 1.98–2.26 Å. In the thirteenth Co+2.14+ site, Co+2.14+ 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 13–17°. There are a spread of Co–O bond distances ranging from 1.97–2.28 Å. In the fourteenth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.98–2.30 Å. In the fifteenth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Co–O bond distances ranging from 1.97–2.23 Å. In the sixteenth Co+2.14+ site, Co+2.14+ 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 1.97–2.30 Å. In the seventeenth Co+2.14+ site, Co+2.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Co–O bond distances ranging from 1.96–2.02 Å. In the eighteenth Co+2.14+ site, Co+2.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the nineteenth Co+2.14+ site, Co+2.14+ 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 37–40°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the twentieth Co+2.14+ site, Co+2.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the twenty-first Co+2.14+ site, Co+2.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La5Sm3Cr7FeO20 by Materials Project

Sm3La5Cr7FeO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.23–2.50 Å. In the second Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.50 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.48 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.92 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.23–3.00 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.23–2.47 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.50 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.23–2.48 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.86 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.89 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.50 Å. There are twenty inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.97 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.90 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.01 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–3.01 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.62 Å. In the seventh 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 2.29–2.97 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.01 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.62 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.58 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.99 Å. In the twelfth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.66 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.95 Å. In the fourteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.03 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.00 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–3.03 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.97 Å. In the eighteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.00 Å. In the nineteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.93 Å. In the twentieth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.99 Å. There are twenty-eight inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Cr–O bond distances ranging from 2.02–2.21 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the fourth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Cr–O bond distances ranging from 1.99–2.10 Å. In the fifth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Cr–O bond distances ranging from 2.03–2.18 Å. In the sixth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the seventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one CrO4 trigonal pyramid, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Cr–O bond distances ranging from 2.04–2.16 Å. In the eighth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the ninth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. In the tenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one CrO4 trigonal pyramid, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cr–O bond distances ranging from 2.02–2.17 Å. In the eleventh Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. In the twelfth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.10 Å. In the thirteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. In the fourteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the sixteenth Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra and corners with two CrO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the seventeenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of Cr–O bond distances ranging from 2.06–2.35 Å. In the eighteenth Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Cr–O bond distances ranging from 2.02–2.41 Å. In the nineteenth Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.30 Å. In the twentieth Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Cr–O bond distances ranging from 2.05–2.33 Å. In the twenty-first Cr2+ site, Cr2+ is bonded to four O2- atoms to form CrO4 trigonal pyramids that share corners with two CrO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CrO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Cr–O bond distances ranging from 2.07–2.30 Å. In the twenty-second Cr2+ site, Cr2+ is bonded to f

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr5Ca3Fe2(Co3O10)2 by Materials Project

Sr5Ca3Fe2(Co3O10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 2.46–3.16 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 2.48–3.20 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 2.48–3.20 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 2.53–3.13 Å. In the fifth 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 2.48–2.84 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 2.44–2.96 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 2.48–3.13 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 2.49–3.12 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 2.43–2.94 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 2.51–2.84 Å. In the eleventh 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 2.52–2.79 Å. In the twelfth 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 2.52–3.19 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 2.47–3.11 Å. In the fourteenth 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 2.49–2.80 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 2.43–2.80 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 2.49–3.16 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 2.46–2.99 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 2.48–3.11 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 2.44–2.87 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 2.48–3.13 Å. There are twelve 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 2.29–2.93 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 2.27–2.64 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 2.27–3.02 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 2.29–2.94 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 2.43–2.85 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 2.30–2.90 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 2.28–2.92 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 2.31–2.95 Å. In the tenth 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 2.28–2.58 Å. In the eleventh 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 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 2.34–2.93 Å. There are eight 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 29–30°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 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 27–38°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 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 27–35°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 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 28–31°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 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 CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 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 26–35°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. There are twenty-four 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, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.86–2.33 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.92–2.39 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Co–O bond distances ranging from 1.86–2.26 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.95–2.35 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.84–2.25 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.95–2.41 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 1.86–2.30 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.87–2.47 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 2.03–2.17 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.88–2.36 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 FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Co–O bond distances ranging from 1.84–2.39 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–2.35 Å. In the thirteenth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Co–O bond distances ranging from 1.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on K4Na4Mo3(WO4)5 by Materials Project

K4Na4Mo3(WO4)5 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 2.68–2.94 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 2.60–3.16 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 2.63–3.31 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 2.65–2.95 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 2.58–3.02 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 2.65–3.10 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.82 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 2.63–3.03 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 2.60–3.09 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 2.64–3.29 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 2.59–3.30 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 2.65–3.06 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 2.61–3.27 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 2.61–3.10 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 2.65–2.98 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 2.60–3.05 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 2.35–2.69 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 2.32–2.77 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 2.37–2.78 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 2.28–2.76 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 2.32–2.78 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 2.47–2.91 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 2.46–2.79 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 2.42–2.69 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 2.30–2.70 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 2.33–2.76 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 2.36–2.71 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 2.33–2.84 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 2.45–2.97 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 2.31–2.76 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.04 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 2.33–2.73 Å. There are twenty inequivalent W+2.80+ sites. In the first W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO6 octahedra, corners with two MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of W–O bond distances ranging from 1.92–2.18 Å. In the second W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO6 octahedra, corners with two MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of W–O bond distances ranging from 1.93–2.11 Å. In the third W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO6 octahedra, corners with two MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of W–O bond distances ranging from 2.05–2.19 Å. In the fourth W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two WO6 octahedra, corners with two MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of W–O bond distances ranging from 1.95–2.13 Å. In the fifth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of W–O bond distances ranging from 1.93–2.05 Å. In the sixth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the seventh W+2.80+ site, W+2.80+ 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 25–37°. There are a spread of W–O bond distances ranging from 1.91–2.08 Å. In the eighth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the ninth W+2.80+ site, W+2.80+ 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 22–38°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the tenth W+2.80+ site, W+2.80+ 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 38–45°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the eleventh W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of W–O bond distances ranging from 1.91–2.03 Å. In the twelfth W+2.80+ site, W+2.80+ 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 34–51°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the thirteenth W+2.80+ site, W+2.80+ 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 19–40°. There are a spread of W–O bond distances ranging from 1.92–2.07 Å. In the fourteenth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the fifteenth W+2.80+ site, W+2.80+ 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 30–31°. There are a spread of W–O bond distances ranging from 1.89–2.10 Å. In the sixteenth W+2.80+ site, W+2.80+ 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 30–49°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the seventeenth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the eighteenth W+2.80+ site, W+2.80+ 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 34–50°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the nineteenth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the twentieth W+2.80+ site, W+2.80+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of W–O bond distances ranging from 1.90–2.05 Å. There are twelve 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 8–11°. There are a spread of Mo–O bond distances ranging from 2.00–2.23 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share c

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on BaSr7MnFe7O20 by Materials Project

BaSr7MnFe7O20 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 2.59–3.15 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 2.59–3.14 Å. In the third 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 2.59–3.27 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 2.60–3.27 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 2.52–3.21 Å. In the second 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 2.48–2.91 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 2.49–2.98 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 2.51–3.19 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 2.48–2.91 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 2.49–2.96 Å. In the seventh 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 2.49–2.92 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 2.46–2.99 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 2.47–2.91 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 2.49–2.98 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 2.49–3.21 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 2.49–2.96 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 2.51–3.19 Å. In the fifteenth 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 2.50–2.92 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 2.48–2.92 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.21 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 2.51–2.89 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 2.50–2.96 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 2.43–3.02 Å. In the twenty-second 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 2.51–2.96 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 2.43–3.00 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 2.48–3.19 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 2.49–2.98 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 2.47–2.97 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 2.47–2.92 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the third Mn3+ site, Mn3+ 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 25°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are twenty-eight 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 6–7°. There are a spread of Fe–O bond distances ranging from 2.01–2.38 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 2.00–2.27 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 5–8°. There are a spread of Fe–O bond distances ranging from 2.00–2.30 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one 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 fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 2.01–2.35 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 2.01–2.26 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.35 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 2.00–2.27 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 6–8°. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 2.01–2.26 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Fe–O bond distances ranging from 2.02–2.35 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Fe–O bond distances ranging from 2.01–2.27 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 2.00–2.25 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 7–8°. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 1.99–2.35 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 7–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.26 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 28–33°. 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, a cornercorner w

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr2Ca6Mn5Fe3O20 by Materials Project

Sr2Ca6Mn5Fe3O20 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 2.47–3.09 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 2.47–3.06 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 2.43–3.14 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 2.44–3.07 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 2.48–2.97 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 2.47–3.09 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 2.46–3.10 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 2.46–3.09 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 2.35–2.90 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 2.34–2.85 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 2.34–2.89 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 2.31–3.02 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 2.33–2.88 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 2.41–2.74 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 2.36–2.94 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 2.35–2.83 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 2.31–2.97 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 2.39–2.92 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 2.32–2.89 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 2.35–2.88 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 2.36–2.85 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 2.33–2.86 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 2.35–2.89 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 2.36–2.93 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 2.36–2.87 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 2.38–2.79 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 2.35–2.80 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 2.36–2.88 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 2.33–2.94 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 2.33–2.83 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 2.34–2.85 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 2.37–2.90 Å. There are twenty inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the sixth 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 20–29°. There are a spread of Mn–O bond distances ranging from 1.97–2.06 Å. In the seventh Mn3+ site, Mn3+ 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 27–28°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the ninth Mn3+ site, Mn3+ 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 27–29°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the tenth Mn3+ site, Mn3+ 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 24–27°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. In the eleventh Mn3+ site, Mn3+ 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 28–30°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the twelfth Mn3+ site, Mn3+ 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 21–31°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the fifteenth Mn3+ site, Mn3+ 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 27–28°. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. In the sixteenth Mn3+ site, Mn3+ 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 21–27°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the eighteenth Mn3+ site, Mn3+ 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 23–31°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the nineteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. In the twentieth Mn3+ site, Mn3+ 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 21–29°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo5Cu3O20 by Materials Project

SmLa7Co5Cu3O20 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 2.30–2.67 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 2.31–2.66 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 2.31–2.64 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–3.01 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 2.37–2.77 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.96 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.07 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.99 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.10 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.91 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.00 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.00 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.94 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.98 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.93 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.00 Å. In the seventeenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.86 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 2.34–2.82 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.97 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.86 Å. In the twenty-second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.94 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.97 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.99 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.88 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.93 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.98 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.98 Å. There are twenty inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, corners with two CuO6 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 1.98–2.33 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Co–O bond distances ranging from 1.97–2.28 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 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 1.98–2.27 Å. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the sixth Co2+ site, Co2+ 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 1.97–2.05 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the eighth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the ninth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the eleventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Co–O bond distances ranging from 1.94–2.05 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Cu–O bond distances ranging from 1.95–2.41 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CoO6 octahedra, corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on La7SmMn5Fe3O20 by Materials Project

SmLa7Mn5Fe3O20 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 2.31–2.84 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 2.33–2.81 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 2.33–2.78 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 2.32–2.87 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 2.33–2.91 Å. In the second 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 2.37–2.92 Å. In the third 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 2.35–2.91 Å. In the fourth 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 2.36–2.89 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 2.33–2.88 Å. In the sixth 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 2.35–2.87 Å. In the seventh 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 2.38–2.87 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 2.34–2.89 Å. In the ninth 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 2.34–2.91 Å. In the tenth 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 2.36–2.93 Å. In the eleventh 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 2.35–2.90 Å. In the twelfth 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 2.36–2.91 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 2.33–2.88 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 2.33–2.89 Å. In the fifteenth 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 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 2.35–2.87 Å. In the seventeenth 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 2.36–2.86 Å. In the eighteenth 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 2.35–2.91 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 2.34–2.96 Å. In the twentieth 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 2.35–2.84 Å. In the twenty-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 2.36–2.87 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 2.36–3.12 Å. In the twenty-third 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 2.35–2.92 Å. In the twenty-fourth 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 2.35–2.91 Å. In the twenty-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 2.35–2.90 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 2.35–2.94 Å. In the twenty-seventh 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 2.36–2.89 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 2.35–2.87 Å. There are twenty inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with two FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 2.07–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 2.07–2.32 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Mn–O bond distances ranging from 2.07–2.32 Å. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Mn–O bond distances ranging from 2.02–2.15 Å. In the sixth Mn2+ site, Mn2+ 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 46–47°. There are a spread of Mn–O bond distances ranging from 2.04–2.16 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 45–48°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 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 octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the ninth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Mn–O bond distances ranging from 2.02–2.16 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 45–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.14 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 45–49°. 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 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 thirteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Mn–O bond distances ranging from 2.02–2.16 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 45–48°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 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 octahedra tilt angles range from 45–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the seventeenth 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 45–46°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the eighteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Mn–O bond distances ranging from 2.02–2.15 Å. In the nineteenth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. In the twentieth 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 45°. There are a spread of Mn–O bond distances ranging from 2.03–2.15 Å. There are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MnO

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr2Ca2TiMn3O10 by Materials Project

Sr2Ca2TiMn3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.47–2.83 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 2.43–3.14 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 2.52–3.05 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 2.47–2.80 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 2.36–3.05 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 2.47–3.11 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 2.48–3.05 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.95 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 2.43–3.11 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 2.51–3.04 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 2.48–3.05 Å. In the twelfth 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 2.44–2.84 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 2.47–2.81 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.92 Å. In the fifteenth 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 2.46–2.81 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 2.37–2.85 Å. There are sixteen 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 2.24–2.64 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 2.32–2.89 Å. In the third Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.07 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 2.24–2.98 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.01 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 2.39–2.92 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.97 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 2.26–2.87 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 2.24–2.98 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 Å. In the eleventh 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 2.23–2.67 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.06 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 2.41–2.93 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 2.24–2.76 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 2.41–3.00 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.80 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 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 Ti–O bond distances ranging from 1.95–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Ti–O bond distances ranging from 1.87–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. There are twenty-four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ 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 3–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.11 Å. In the second Mn+2.67+ site, Mn+2.67+ 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 5–12°. There are a spread of Mn–O bond distances ranging from 2.02–2.14 Å. In the third Mn+2.67+ site, Mn+2.67+ 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 4–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four TiO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Mn–O bond distances ranging from 2.09–2.16 Å. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three 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 1.92–2.05 Å. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. In the tenth Mn+2.67+ site, Mn+2.67+ 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 22–27°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Mn–O bond distances ranging from 2.02–2.09 Å. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the thirteenth Mn+2.67+ site, Mn+2.67+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–36°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. In the fourteenth Mn+

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Sr4Ca4FeCo7O20 by Materials Project

Sr4Ca4FeCo7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.17 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 2.50–3.13 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 2.47–2.80 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 2.41–2.95 Å. In the sixth 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 2.47–2.78 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 2.46–3.10 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 2.39–2.89 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 2.46–2.87 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 2.49–3.05 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 2.49–3.16 Å. In the twelfth 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 2.45–3.10 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 2.47–2.83 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 2.44–2.79 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 2.48–2.79 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.87 Å. There are sixteen 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 2.27–2.92 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 2.38–2.81 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 2.30–2.95 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 2.25–2.60 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 2.29–2.93 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 2.40–2.80 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 2.29–2.91 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 2.30–2.86 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 2.26–2.96 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 2.30–2.90 Å. In the eleventh 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 2.25–2.59 Å. In the twelfth 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 2.27–2.63 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 2.40–2.96 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 2.33–2.70 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 2.39–2.89 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 2.30–3.01 Å. There are four 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, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 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 33–35°. There are a spread of Fe–O bond distances ranging from 1.87–1.94 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 CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 1.87–1.94 Å. There are twenty-eight 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 6–12°. There are a spread of Co–O bond distances ranging from 1.83–2.30 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 4–8°. There are a spread of Co–O bond distances ranging from 1.91–2.31 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 5–14°. There are a spread of Co–O bond distances ranging from 1.82–2.27 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.98–2.27 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.83–2.25 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 5–10°. There are a spread of Co–O bond distances ranging from 1.94–2.23 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.84–2.18 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.87–2.28 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 10–12°. There are a spread of Co–O bond distances ranging from 1.84–2.32 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.92–2.35 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.92–2.26 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.93–2.29 Å. In the thirteenth Co3+ site, Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.82–2.44 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 4–7°. There are a spread of Co–O bond distances ranging from 1.93–2.37 Å. In the fifteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one FeO4 tetrahedra, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Co–O bond distances ranging from 1.84–2.22 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 1.83–2.36 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 30–39°. There are a spread of Co–O bond distances ranging from 1.79–1.95 Å. In the eighteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cor

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on K4Na4Mo7WO20 by Materials Project

K4Na4WMo7O20 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 2.58–3.27 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 nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.31 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 2.54–3.04 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 2.61–3.08 Å. In the seventh 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 2.52–3.14 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 2.63–3.25 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 2.57–3.02 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 2.56–3.08 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 2.56–3.05 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 2.55–3.08 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 2.63–2.96 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 2.59–3.02 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 2.36–2.71 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 2.35–2.69 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 2.33–2.75 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 2.31–2.69 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 2.36–2.74 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 2.49–2.76 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 2.35–2.65 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 2.33–2.74 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 2.34–2.71 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 2.34–2.76 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 2.38–2.72 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 2.44–2.79 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 2.37–2.73 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 2.50–2.66 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 2.38–2.72 Å. There are four 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, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 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 second W2+ site, W2+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of W–O bond distances ranging from 1.94–2.03 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 38–42°. There are a spread of W–O bond distances ranging from 1.92–2.06 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 MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. There are twenty-eight inequivalent Mo+4.29+ sites. In the first Mo+4.29+ site, Mo+4.29+ 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 8–12°. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the second Mo+4.29+ site, Mo+4.29+ 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 2.07–2.21 Å. In the third Mo+4.29+ site, Mo+4.29+ 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 2.04–2.27 Å. In the fourth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Mo–O bond distances ranging from 2.05–2.20 Å. In the fifth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mo–O bond distances ranging from 2.06–2.23 Å. In the sixth Mo+4.29+ site, Mo+4.29+ 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 11–18°. There are a spread of Mo–O bond distances ranging from 2.07–2.21 Å. In the seventh Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. In the eighth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the ninth Mo+4.29+ site, Mo+4.29+ 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 6–11°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the tenth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one 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 eleventh Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one 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 Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Mo–O bond distances ranging from 2.06–2.17 Å. In the thirteenth Mo+4.29+ site, Mo+4.29+ 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 9–12°. There are a spread of Mo–O bond distances ranging from 2.05–2.24 Å. In the fourteenth Mo+4.29+ site, Mo+4.29+ 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 2.05–2.18 Å. In the fifteenth Mo+4.29+ site, Mo+4.29+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the sixteenth Mo+4.29+ site, Mo+4.29+ 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 2.06–2.19 Å. In the seventeenth Mo+4.29+ site, Mo+4.29+ 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 24–43°. There are a spread of Mo–O bond distances ranging from 1.92–2.02 Å. In the eighteenth Mo+4.29+ site, Mo+4.29+ is bonded to four O2- atoms to form

36 MATERIALS SCIENCE↗