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DOE OSTI2020

Materials Data on Na5Ca4(SiO3)6 by Materials Project

Na5Ca4(SiO3)6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five 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 2.30–2.75 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 2.26–2.68 Å. In the third 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 2.43–2.92 Å. In the fourth 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 2.52–2.89 Å. In the fifth 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 2.52–3.02 Å. 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 2.29–2.80 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.30–2.63 Å. In the third 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 2.30–2.75 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with six SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. There are six 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 two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Na and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three Na and two Si atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, two Ca, and one Si atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na, one Ca, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to two Na, one Ca, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Sn4 by Materials Project

Na9Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Sn atoms. Both Na–Na bond lengths are 3.32 Å. There are four shorter (3.43 Å) and two longer (3.51 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to three equivalent Na and four Sn atoms to form distorted edge-sharing NaNa3Sn4 tetrahedra. There are one shorter (3.39 Å) and two longer (3.44 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.24–3.38 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to three equivalent Na and four Sn atoms. There are two shorter (3.29 Å) and one longer (3.32 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.26–3.52 Å. In the fourth Na site, Na is bonded in a 11-coordinate geometry to eight Na and three equivalent Sn atoms. The Na–Na bond length is 3.36 Å. There are one shorter (3.61 Å) and two longer (3.70 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to one Na and three equivalent Sn atoms. There are one shorter (3.24 Å) and two longer (3.26 Å) Na–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to ten Na and one Sn atom. The Sn–Sn bond length is 2.84 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Na and one Sn atom. The Sn–Sn bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Be2Si6SnO20 by Materials Project

Na4Be2SnSi6O20 is Esseneite-derived structured and crystallizes in the monoclinic Cc 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 2.39–2.68 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 2.37–2.71 Å. In the third 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 2.36–2.84 Å. In the fourth 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 2.41–3.04 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.69 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are six 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 SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. 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 SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the ninth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the eighteenth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na16Ti7(SiO5)8 by Materials Project

Na16Ti7(SiO5)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO5 square pyramid, corners with four SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.22–2.69 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 2.27–2.50 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 2.27–2.69 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four NaO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. There are two shorter (2.51 Å) and four longer (2.57 Å) Na–O bond lengths. In the sixth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form distorted TiO5 trigonal bipyramids that share corners with three NaO6 octahedra, corners with four SiO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ti–O bond distances ranging from 1.72–2.02 Å. In the second Ti site, Ti is bonded to five O atoms to form distorted TiO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ti–O bond distances ranging from 1.71–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent NaO6 octahedra. There is two shorter (1.92 Å) and four longer (2.02 Å) Ti–O bond length. 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 six NaO6 octahedra, corners with two equivalent TiO5 square pyramids, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–74°. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra, corners with two equivalent TiO5 square pyramids, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–71°. All Si–O bond lengths are 1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with four NaO6 octahedra, and corners with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, 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 1-coordinate geometry to four Na and one Ti atom. In the sixth O site, O is bonded to two Na, one Ti, and one Si atom to form distorted corner-sharing ONa2TiSi tetrahedra. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Na and one Ti atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Na and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si5Sn2O17 by Materials Project

Na4Sn2Si5O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four 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 2.38–2.61 Å. In the second 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 2.37–2.60 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.47 Å. In the fourth 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 2.31–2.49 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with four equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–49°. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrP2O11 by Materials Project

Na2ZrP2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.70 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 2.41–2.95 Å. In the third 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 2.34–2.89 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 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 PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.17 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Na atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms. There is one shorter (1.28 Å) and one longer (1.35 Å) O–O bond length. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Tl by Materials Project

Na2Tl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent Na and four Tl atoms. Both Na–Na bond lengths are 3.46 Å. There are two shorter (3.35 Å) and two longer (3.42 Å) Na–Tl bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six Tl atoms. There are a spread of Na–Na bond distances ranging from 3.35–3.65 Å. There are a spread of Na–Tl bond distances ranging from 3.38–3.65 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to eight Na and five Tl atoms. There are a spread of Na–Na bond distances ranging from 3.58–3.95 Å. There are a spread of Na–Tl bond distances ranging from 3.44–3.76 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to three Na and four Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.20–3.32 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to four Na and three Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.34–3.50 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to nine Na and three Tl atoms. There are two shorter (3.29 Å) and one longer (3.40 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 11-coordinate geometry to eight Na and three Tl atoms. The Tl–Tl bond length is 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2In by Materials Project

Na2In crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to two equivalent Na and four In atoms. Both Na–Na bond lengths are 3.41 Å. There are two shorter (3.34 Å) and two longer (3.44 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to six Na and six In atoms. There are a spread of Na–Na bond distances ranging from 3.33–3.58 Å. There are a spread of Na–In bond distances ranging from 3.32–3.61 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to eight Na and five In atoms. There are a spread of Na–Na bond distances ranging from 3.55–3.99 Å. There are a spread of Na–In bond distances ranging from 3.39–3.72 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to three Na and four In atoms. There are a spread of Na–In bond distances ranging from 3.21–3.33 Å. In the fifth Na site, Na is bonded in a 3-coordinate geometry to four Na and three In atoms. There are a spread of Na–In bond distances ranging from 3.33–3.48 Å. There are two inequivalent In sites. In the first In site, In is bonded to nine Na and three In atoms to form a mixture of distorted face and corner-sharing InNa9In3 cuboctahedra. There are two shorter (3.12 Å) and one longer (3.21 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to eight Na and three In atoms. The In–In bond length is 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si3ClO16 by Materials Project

Na4Al3Si3O16Cl crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.40 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ClO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.44 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.39 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.77 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the fourth 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. 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 NaO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.73 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to four O atoms. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2(SiO4)3 by Materials Project

Na2Al2(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is three shorter (1.76 Å) and one longer (1.77 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 two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. 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 bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to 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 2-coordinate geometry to two Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 water-like geometry to two Na atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-fourth O site, O is bonded in a water-like geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa4Te2PdO22 by Materials Project

KNa4PdTe2O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.59–2.97 Å. There are four 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 2.20–2.66 Å. In the second 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 2.36–2.57 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 2.21–2.98 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 2.32–2.87 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share an edgeedge with one PdO6 octahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one TeO6 trigonal bipyramid. There are a spread of Pd–O bond distances ranging from 1.99–2.07 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form distorted TeO6 trigonal bipyramids that share an edgeedge with one PdO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.66 Å. In the second Te site, Te is bonded to six O atoms to form distorted TeO6 octahedra that share edges with two equivalent PdO6 octahedra. There are a spread of Te–O bond distances ranging from 1.85–2.21 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Na and one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a single-bond geometry to one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Te atom. In the fifth O site, O is bonded to one K, one Na, one Pd, and one Te atom to form distorted OKNaTePd trigonal pyramids that share a cornercorner with one ONa2TePd trigonal pyramid, an edgeedge with one OKNa2Te tetrahedra, and edges with two ONa2TePd trigonal pyramids. In the sixth O site, O is bonded to two Na, one Pd, and one Te atom to form distorted ONa2TePd trigonal pyramids that share a cornercorner with one OKNaTePd trigonal pyramid, an edgeedge with one OKNa2Te tetrahedra, and edges with two OKNaTePd trigonal pyramids. In the seventh O site, O is bonded to one K, one Na, one Pd, and one Te atom to form distorted OKNaTePd trigonal pyramids that share a cornercorner with one OKNa2Te tetrahedra, an edgeedge with one OKNa2Te tetrahedra, and edges with two OKNaTePd trigonal pyramids. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Pd, and one Te atom. In the ninth O site, O is bonded in a water-like geometry to one Pd and one Te atom. In the tenth O site, O is bonded to one K, two Na, and one Te atom to form a mixture of distorted edge and corner-sharing OKNa2Te tetrahedra. In the eleventh O site, O is bonded in a linear geometry to one Na and one Te atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and one Te atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth 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 sixteenth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.25 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a water-like geometry to one K and one Na atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twentieth O site, O is bonded in a distorted linear geometry to one K and one O atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrP2O11 by Materials Project

Na2ZrP2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.67 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 2.47–3.02 Å. In the third 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 2.36–2.80 Å. In the fourth 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 2.33–3.03 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 PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.15 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Na and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Na atom. In the eighteenth 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 nineteenth O site, O is bonded in a water-like geometry to one Na and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.32 Å) O–O bond length. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Si7(HO3)8 by Materials Project

Na4Al3Si7(HO3)8 crystallizes in the triclinic P1 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 2.34–2.79 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 2.36–2.89 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 2.38–2.77 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 2.35–2.72 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 1.75–1.77 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 are a spread of Al–O bond distances ranging from 1.76–1.79 Å. 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 1.75–1.77 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are eight inequivalent H sites. In the first 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 second 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 third 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 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 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. 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 3-coordinate geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2Si12O37 by Materials Project

(Na5Zr2(SiO3)12)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Na5Zr2(SiO3)12 framework. In the Na5Zr2(SiO3)12 framework, 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 2.34–2.83 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 2.36–2.77 Å. In the third Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are six 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 ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. All Si–O bond lengths are 1.63 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Si atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Hf(S2O9)2 by Materials Project

Na4Hf(S2O9)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with five SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with five SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.67 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 2.38–2.78 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 2.39–2.71 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the second O site, O is bonded in a water-like geometry to one Hf and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the seventh O site, O is bonded in a water-like geometry to one Hf and one S atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Hf atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26In4O19 by Materials Project

Na26In4O19 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twenty-six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.55 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with six NaO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.22–2.30 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.44 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with eight NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the fourteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with ten NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the fifteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with eight NaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.32 Å. In the sixteenth 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 2.39–2.82 Å. In the seventeenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.50 Å. In the eighteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. In the nineteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. In the twentieth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with nine NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. In the twenty-first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four InO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.33 Å. In the twenty-second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with eleven NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the twenty-third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. In the twenty-fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the twenty-fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three InO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the twenty-sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one InO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with three NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.09–2.13 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with eleven NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with three NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.08–2.13 Å. In the third In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. In the fourth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with thirteen NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.12 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the second O2- site, O2- is bonded in a distorted pentagonal bipyramidal geometry to seven Na1+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a body-centered cubic geometry to eight Na1+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight Na1+ atoms. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SO4F by Materials Project

Na3SO4F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are thirteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–89°. There are two shorter (2.38 Å) and two longer (2.52 Å) Na–O bond lengths. Both Na–F bond lengths are 2.37 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.04 Å. There are one shorter (2.27 Å) and one longer (2.61 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and faces with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 17–74°. There are two shorter (2.39 Å) and two longer (2.61 Å) Na–O bond lengths. There are one shorter (2.26 Å) and one longer (2.33 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. There are one shorter (2.35 Å) and one longer (2.39 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with two equivalent NaO4F2 octahedra, and faces with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 17–77°. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. There are one shorter (2.28 Å) and one longer (2.72 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent NaO4F2 octahedra, corners with two equivalent NaO4F2 pentagonal pyramids, corners with four SO4 tetrahedra, edges with four NaO4F2 octahedra, and faces with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 77°. There are two shorter (2.47 Å) and two longer (2.52 Å) Na–O bond lengths. Both Na–F bond lengths are 2.25 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. There are one shorter (2.32 Å) and one longer (2.63 Å) Na–F bond lengths. In the ninth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with four NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with three NaO4F2 octahedra, and a faceface with one NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 12–77°. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. There are one shorter (2.34 Å) and one longer (2.44 Å) Na–F bond lengths. In the tenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 octahedra that share corners with three NaO4F2 octahedra, corners with four SO4 tetrahedra, edges with two NaO4F2 octahedra, and a faceface with one NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–89°. There are a spread of Na–O bond distances ranging from 2.41–2.58 Å. There are one shorter (2.33 Å) and one longer (2.48 Å) Na–F bond lengths. In the eleventh Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form NaO4F2 octahedra that share corners with two NaO4F2 octahedra, corners with four SO4 tetrahedra, and edges with three NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 20–74°. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Na–F bond lengths. In the twelfth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.72 Å. There are one shorter (2.37 Å) and one longer (2.41 Å) Na–F bond lengths. In the thirteenth Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted NaO4F2 pentagonal pyramids that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one NaO4F2 pentagonal pyramid, corners with four SO4 tetrahedra, faces with three NaO4F2 octahedra, and a faceface with one NaO4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. There are one shorter (2.34 Å) and one longer (2.47 Å) Na–F bond lengths. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with seven NaO4F2 octahedra and corners with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–62°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with eight NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with seven NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three NaO4F2 octahedra and corners with four equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–56°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six NaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with nine NaO4F2 octahedra and corners with two equivalent NaO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with six FNa6 octahedra. The corner-sharing octahedra tilt angles range from 14–64°. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted ONa3S tetrahedra that share corners with four FNa6 octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with three FNa6 octahedra, a cornercorner with one ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with three ONa3S tetrahedra and a faceface with one FNa6 octahedra. In the third F1- site, F1- is bonded in a 6-coordinate geometry to six Na1+ atoms. In the fourth F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share corners with two equivalent FNa6 octahedra, corners with three ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth F1- site, F1- is bonded to six Na1+ atoms to form distorted FNa6 octahedra that share a cornercorner with one FNa6 octahedra, corners with three ONa3S tetrahedra, and a faceface with one FNa6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the sixth F1- site, F1- is bonded to six Na1+ atoms to form FNa6 octahedra that share corners with six ONa3S tetrahedra and faces with two FNa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al2Si6ClO24 by Materials Project

Na4Al2Si6O24Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.34 Å. In the second 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 2.22–2.81 Å. In the third Na site, Na is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.23 Å. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.72–1.93 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.86 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share an edgeedge with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.54–1.74 Å. In the second Si site, Si is bonded to three O and one Cl atom to form edge-sharing SiClO3 tetrahedra. There is one shorter (1.57 Å) and two longer (1.69 Å) Si–O bond length. The Si–Cl bond length is 2.08 Å. In the third Si site, Si is bonded in an L-shaped geometry to two O atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) Si–O bond length. In the fourth 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 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one SiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms. There is one shorter (1.39 Å) and one longer (1.96 Å) O–O bond length. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Na and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a linear geometry to two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two O atoms. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.44 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twentieth O site, O is bonded in a distorted water-like geometry to one Al, one Si, and one O atom. In the twenty-first O site, O is bonded in an L-shaped geometry to two Si atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. Cl is bonded in a single-bond geometry to one Si atom.

36 MATERIALS SCIENCE↗