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DOE OSTI2020

Materials Data on KNa3V2(MoO5)2 by Materials Project

KNa3V2(MoO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.60–2.92 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 2.59–2.89 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 2.60–2.90 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 2.59–2.91 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 2.54–2.96 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 2.60–2.92 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.20 Å. In the eighth 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 2.60–2.88 Å. There are twenty-four 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 2.38–3.00 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 2.38–2.98 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 2.39–2.96 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 2.39–2.99 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 2.33–2.98 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 2.42–2.98 Å. In the seventh 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 2.36–3.03 Å. In the eighth 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 2.33–3.05 Å. In the ninth 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 2.40–2.97 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 2.33–2.77 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 2.41–2.90 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 2.50–2.93 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.00 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 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 2.38–2.98 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 2.40–2.98 Å. In the seventeenth 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 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 2.41–3.01 Å. In the nineteenth 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 2.33–3.03 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 2.41–2.99 Å. In the twenty-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 2.34–2.76 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 2.42–2.93 Å. In the twenty-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 2.31–2.77 Å. In the twenty-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 2.42–2.98 Å. There are sixteen inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of V–O bond distances ranging from 1.77–1.91 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–45°. There is two shorter (1.78 Å) and two longer (1.88 Å) V–O bond length. In the fourth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of V–O bond distances ranging from 1.76–1.90 Å. In the fifth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the sixth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the seventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the eighth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the ninth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the tenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the eleventh V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of V–O bond distances ranging from 1.78–1.88 Å. In the twelfth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the thirteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the fourteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. In the fifteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of V–O bond distances ranging from 1.77–1.88 Å. In the sixteenth V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. There are sixteen inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Mo–O bond distances ranging from 2.03–2.20 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Mo–O bond distances ranging from 2.03–2.20 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.16 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Mo–O bond distances ranging from 2.03–2.22 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mo–O bond distances ranging from 2.04–2.16 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mo–O bond distances ranging from 2.03–2.22 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra and corners with two V

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GeMo3O19 by Materials Project

Na3Mo3GeO19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.65 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.56 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.33 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.17 Å. Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Mo, and one Ge atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the seventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Mo atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Mo atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Mo and one Ge atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Ge atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Fe6P6(O8F3)3 by Materials Project

Na8Fe6P6(O8F3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.36–2.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are two shorter (2.58 Å) and two longer (2.59 Å) Na–O bond lengths. There are two shorter (2.41 Å) and one longer (2.64 Å) Na–F bond lengths. In the third Na site, Na is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. There are a spread of Na–F bond distances ranging from 2.49–2.57 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.01 Å) and two longer (2.07 Å) Fe–O bond lengths. There is one shorter (1.90 Å) and one longer (2.03 Å) Fe–F bond length. In the second Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.01 Å. There are one shorter (1.96 Å) and one longer (2.04 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. There is one shorter (1.95 Å) and one longer (2.04 Å) Fe–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. All P–O bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Na and one Fe atom. In the second F site, F is bonded in a 4-coordinate geometry to three Na and one Fe atom. In the third F site, F is bonded in a distorted square pyramidal geometry to three Na and two Fe atoms. In the fourth F site, F is bonded in a square co-planar geometry to two equivalent Na and two equivalent Fe atoms. In the fifth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Na and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16W3(NO3)4 by Materials Project

Na16W3(NO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one WNO3 tetrahedra, corners with two NaN2O2 tetrahedra, corners with two equivalent NaNO3 trigonal pyramids, an edgeedge with one NaO5 square pyramid, edges with two WNO3 tetrahedra, and an edgeedge with one NaNO3 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.96 Å. In the fifth Na1+ site, Na1+ is bonded to two N+2.50- and two O2- atoms to form distorted NaN2O2 tetrahedra that share corners with two NaO5 square pyramids, a cornercorner with one NaNO3 tetrahedra, corners with three WNO3 tetrahedra, and corners with two NaNO3 trigonal pyramids. There are one shorter (2.29 Å) and one longer (2.42 Å) Na–N bond lengths. There are one shorter (2.35 Å) and one longer (2.42 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two N+2.50- and two O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Na–N bond lengths. There are one shorter (2.22 Å) and one longer (2.57 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to two N+2.50- and two O2- atoms to form distorted NaN2O2 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaNO3 tetrahedra, corners with three WNO3 tetrahedra, and corners with two NaNO3 trigonal pyramids. There are one shorter (2.51 Å) and one longer (2.57 Å) Na–N bond lengths. There are one shorter (2.22 Å) and one longer (2.55 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to two N+2.50- and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.50 Å) Na–N bond lengths. There are one shorter (2.40 Å) and one longer (2.47 Å) Na–O bond lengths. In the ninth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–3.04 Å. In the tenth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one NaN2O2 tetrahedra, corners with two equivalent WNO3 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, edges with two NaO5 square pyramids, an edgeedge with one NaNO3 tetrahedra, and an edgeedge with one WNO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.18–2.72 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one NaN2O2 tetrahedra, a cornercorner with one WNO3 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaNO3 tetrahedra, and an edgeedge with one WNO3 tetrahedra. There are a spread of Na–O bond distances ranging from 2.13–2.68 Å. In the thirteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with two NaN2O2 tetrahedra, corners with four WNO3 tetrahedra, and an edgeedge with one NaO5 square pyramid. The Na–N bond length is 2.46 Å. There are two shorter (2.40 Å) and one longer (2.56 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two NaN2O2 tetrahedra, corners with three WNO3 tetrahedra, and edges with two NaO5 square pyramids. The Na–N bond length is 2.40 Å. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. In the fifteenth Na1+ site, Na1+ is bonded to one N+2.50- and three O2- atoms to form distorted NaNO3 trigonal pyramids that share corners with three NaO5 square pyramids, corners with two NaN2O2 tetrahedra, and corners with three WNO3 tetrahedra. The Na–N bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.13–2.54 Å. In the sixteenth Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to one N+2.50- and three O2- atoms. The Na–N bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share corners with two NaN2O2 tetrahedra, corners with three NaNO3 trigonal pyramids, and edges with two NaO5 square pyramids. The W–N bond length is 1.80 Å. There is one shorter (1.87 Å) and two longer (1.88 Å) W–O bond length. In the second W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share corners with three NaO5 square pyramids, corners with four NaN2O2 tetrahedra, a cornercorner with one NaNO3 trigonal pyramid, and an edgeedge with one NaO5 square pyramid. The W–N bond length is 1.79 Å. There are a spread of W–O bond distances ranging from 1.88–1.90 Å. In the third W6+ site, W6+ is bonded to one N+2.50- and three O2- atoms to form WNO3 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with three NaN2O2 tetrahedra, corners with three NaNO3 trigonal pyramids, and an edgeedge with one NaO5 square pyramid. The W–N bond length is 1.80 Å. There is one shorter (1.87 Å) and two longer (1.88 Å) W–O bond length. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to three Na1+ atoms. In the second N+2.50- site, N+2.50- is bonded to three Na1+ and one W6+ atom to form distorted NNa3W tetrahedra that share a cornercorner with one ONa5W octahedra and corners with three ONa4W square pyramids. The corner-sharing octahedral tilt angles are 62°. In the third N+2.50- site, N+2.50- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the fourth N+2.50- site, N+2.50- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one W6+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 square pyramids that share corners with two ONa4W square pyramids, a cornercorner with one ONa5 trigonal bipyramid, an edgeedge with one ONa5W octahedra, and an edgeedge with one ONa5 trigonal bipyramid. In the fifth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 square pyramids that share corners with two ONa4W square pyramids, corners with two equivalent NNa3W tetrahedra, and a cornercorner with one ONa5 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the seventh O2- site, O2- is bonded to five Na1+ and one W6+ atom to form distorted ONa5W octahedra that share corners with two equivalent ONa4W square pyramids, a cornercorner with one NNa3W tetrahedra, and an edgeedge with one ONa5W octahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the ninth O2- site, O2- is bonded to five Na1+ atoms to form ONa5 trigonal bipyramids that share corners with two ONa5 square pyramids, an edgeedge with one ONa5W octahedra, and an edgeedge with one ONa5 square pyramid. In the tenth O2- site, O2- is bonded to four Na1+ and one W6+ atom to form distorted ONa4W square pyramids that share corners with two equivalent ONa5W octahedra, corners with two ONa5 square pyramids, a cornercorner with one NNa3W tetrahedra, and an edgeedge with one ONa5W octahedra. The corner-sharing octahedra tilt angles range from 17–23°. In the eleventh O2- site, O2- is bonded to five Na1+ and one W6+ atom to form distorted ONa5W octahedra that share an edgeedge with one ONa5W octahedra, edges with two ONa4W square pyramids, and an edgeedge with one ONa5 trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrSi3O11 by Materials Project

Na2ZrSi3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.69 Å. In the second Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. In the third Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the fourth Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with four NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with four NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with three NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra, corners with two SiO4 tetrahedra, and edges with three NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Te(W3O23)2 by Materials Project

Na6Te(W3O23)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–3.06 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.93 Å. There are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.42 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.30 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.77–2.41 Å. Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.96 Å) and two longer (1.99 Å) Te–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two W, and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two W and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two W and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a single-bond geometry to one W atom. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Na and one W atom. In the tenth O site, O is bonded in a linear geometry to one Na and one W atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one W atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.31 Å. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom. The O–O bond length is 1.34 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in an L-shaped geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Na15Li8N6 by Materials Project

Na15Li8Ba12N6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to five Na and five Ba atoms. There are a spread of Na–Na bond distances ranging from 3.60–3.84 Å. There are a spread of Na–Ba bond distances ranging from 4.24–4.41 Å. In the second Na site, Na is bonded in a 11-coordinate geometry to five Na and six Ba atoms. There are a spread of Na–Na bond distances ranging from 3.75–3.87 Å. There are a spread of Na–Ba bond distances ranging from 4.16–4.45 Å. In the third Na site, Na is bonded in a distorted q6 geometry to six Na and three equivalent Ba atoms. All Na–Ba bond lengths are 4.32 Å. In the fourth Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent NBa3Li3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Na–Ba bond lengths are 4.33 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. All Li–N bond lengths are 2.10 Å. In the second Li site, Li is bonded in a bent 150 degrees geometry to two equivalent N atoms. Both Li–N bond lengths are 2.04 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in an L-shaped geometry to five Na and two equivalent N atoms. Both Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.50 Å. N is bonded to three Li and three Ba atoms to form distorted NBa3Li3 octahedra that share a cornercorner with one NaBa6Na6 cuboctahedra, corners with two equivalent NBa3Li3 octahedra, and edges with two equivalent NBa3Li3 octahedra. The corner-sharing octahedral tilt angles are 41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5H29(IO12)2 by Materials Project

Na5H29(O12I)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na5H29(O12I)2 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one H and three O atoms. The Na–H bond length is 2.17 Å. There are a spread of Na–O bond distances ranging from 2.33–2.38 Å. In the second Na site, Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a linear geometry to two equivalent Na and two equivalent O atoms. Both H–O bond lengths are 1.21 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 2.04 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent I atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) O–I bond lengths. In the sixth O site, O is bonded in a bent 120 degrees geometry to two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Na and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. I is bonded to six O atoms to form distorted edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca18Fe(PO4)14 by Materials Project

Na3Ca18Fe(PO4)14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.47 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. In the third Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. There are eighteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.86 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.71 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. In the eighth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.55 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Ca–O bond lengths. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. In the eleventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.84 Å. In the twelfth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.88 Å. In the thirteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the fourteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. In the fifteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.70 Å. In the sixteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the seventeenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. In the eighteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are fourteen inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the fourteenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded to one Na, two Ca, and one P atom to form distorted ONaCa2P tetrahedra that share a cornercorner with one OCa3P tetrahedra and a cornercorner with one ONaCa2P trigonal pyramid. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fortieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded to three Ca and one P atom to form distorted corner-sharing OCa3P tetrahedra. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the forty-seventh O site, O is bonded to one Na, two Ca, and one P atom to form distorted corner-sharing ONaCa2P trigonal pyramids. In the forty-eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the forty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fiftieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the fifty-second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AsSO15 by Materials Project

Na3AsSO15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.91 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.86 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–3.00 Å. As is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (1.67 Å) As–O bond length. S is bonded in a single-bond geometry to one O atom. The S–O bond length is 1.52 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) O–O bond length. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a water-like geometry to one Na and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one As atom. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8(WO3)19 by Materials Project

Na8(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.76 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.80 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. There are ten inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.87–2.05 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) W–O bond length. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.95 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner and edge-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a linear geometry to two W atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the nineteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na4Ca5(Si6O17)2 by Materials Project

K2Na4Ca5(Si6O17)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.41 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–O bond distances ranging from 2.43–2.79 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.92 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.67 Å) Na–O bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.71 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Ca, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Na, and one Si atom. In the seventeenth O site, O is bonded to two Na, one Ca, and one Si atom to form distorted ONa2CaSi tetrahedra that share corners with two equivalent ONa2CaSi tetrahedra and a cornercorner with one ONaCa3 trigonal pyramid. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the nineteenth O site, O is bonded in a see-saw-like geometry to one Na and three Ca atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Na and two equivalent Ca atoms. In the twenty-first O site, O is bonded to one Na and three Ca atoms to form distorted corner-sharing ONaCa3 trigonal pyramids. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Na, two equivalent Ca, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one Na2O3Cl2 sheet oriented in the (1, 1, 1) direction. In the Na2O3Cl2 sheet, there are four inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.75 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.74 Å. In the third Na site, Na is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.70 Å) and one longer (2.71 Å) Na–Cl bond lengths. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.67–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ScSiO5 by Materials Project

Na2ScSiO5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.79 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sc–O bond distances ranging from 2.07–2.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one Si atom. In the second O site, O is bonded in a 6-coordinate geometry to four Na and two Sc atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Na and two Sc atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the sixth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Sc, and one Si atom. In the seventh O site, O is bonded in a distorted tetrahedral geometry to two Na, one Sc, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Sc, and one Si atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca4TiSi4(O8F)2 by Materials Project

Na3Ca4TiSi4(O8F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O and two F atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO4F2 octahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.38–2.95 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) Na–F bond lengths. In the third Na site, Na is bonded to four O and two F atoms to form distorted NaO4F2 octahedra that share corners with two SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) Na–F bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.75 Å. The Ca–F bond length is 2.29 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.42–2.52 Å. The Ca–F bond length is 2.27 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with two equivalent NaO4F2 octahedra. There are a spread of Ti–O bond distances ranging from 1.74–2.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–73°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–79°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO6F2 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one Ti atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the tenth O site, O is bonded to two Na, one Ca, and one Ti atom to form distorted ONa2CaTi tetrahedra that share corners with three OCa3Si tetrahedra and corners with two equivalent FNa3Ca trigonal pyramids. In the eleventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with seven ONa2CaTi tetrahedra and corners with two equivalent FNa3Ca trigonal pyramids. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fourteenth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with eight ONa2CaTi tetrahedra and a cornercorner with one FNa3Ca trigonal pyramid. There are two inequivalent F sites. In the first F site, F is bonded in a rectangular see-saw-like geometry to three Na and one Ca atom. In the second F site, F is bonded to three Na and one Ca atom to form distorted FNa3Ca trigonal pyramids that share corners with five ONa2CaTi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Al3Si3O14 by Materials Project

Na3Al3Si3O14 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.91 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.90 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li(MoO7)2 by Materials Project

Na3Li(MoO7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the second O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the third O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Li and one Mo atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Li atom. In the sixth O site, O is bonded in a water-like geometry to one Na and one Li atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Na and one Li atom. In the eighth O site, O is bonded in a water-like geometry to two Na atoms. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a water-like geometry to two Na atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Na and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6ZnSn2 by Materials Project

Na6ZnSn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to two equivalent Na and three equivalent Sn atoms. There are one shorter (3.28 Å) and one longer (3.49 Å) Na–Na bond lengths. There are one shorter (3.26 Å) and two longer (3.30 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 1-coordinate geometry to one Na and four equivalent Sn atoms. The Na–Na bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.18–3.74 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to five Na, three equivalent Zn, and three equivalent Sn atoms. Both Na–Na bond lengths are 3.22 Å. There are one shorter (3.13 Å) and two longer (3.47 Å) Na–Zn bond lengths. There are two shorter (3.34 Å) and one longer (3.55 Å) Na–Sn bond lengths. Zn is bonded in a 4-coordinate geometry to six equivalent Na and two equivalent Sn atoms. Both Zn–Sn bond lengths are 2.61 Å. Sn is bonded in a 11-coordinate geometry to ten Na and one Zn atom.

36 MATERIALS SCIENCE↗