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DOE OSTI2020

Materials Data on LaGaS3 by Materials Project

LaGaS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.29 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.30 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.35 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.34 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Mn(SiS7)2 by Materials Project

Y6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.07 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–2.98 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.55 Å) and three longer (2.56 Å) Mn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr17(Ta5S21)2 by Materials Project

Sr17Ta10S42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 2.98–3.17 Å. In the second Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.29 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.37 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.21 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, an edgeedge with one SrS7 pentagonal bipyramid, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sr–S bond distances ranging from 3.01–3.18 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.30 Å. In the seventh Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.14 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.28 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.36 Å. In the tenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–S bond distances ranging from 3.05–3.21 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.00–3.38 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–S bond distances ranging from 3.00–3.14 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, edges with two SrS7 pentagonal bipyramids, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sr–S bond distances ranging from 2.99–3.18 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with three SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one TaS6 octahedra, edges with two SrS7 pentagonal bipyramids, and an edgeedge with one TaS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Sr–S bond distances ranging from 3.03–3.21 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.49 Å. In the sixteenth Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share a cornercorner with one TaS6 octahedra, corners with four SrS7 pentagonal bipyramids, corners with two TaS4 tetrahedra, an edgeedge with one SrS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and a faceface with one TaS6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Sr–S bond distances ranging from 3.00–3.18 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.29 Å. There are ten inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are one shorter (2.28 Å) and three longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.26–2.31 Å. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with two SrS7 pentagonal bipyramids, an edgeedge with one SrS7 pentagonal bipyramid, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.37–2.62 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, a faceface with one TaS6 octahedra, and faces with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.31–2.74 Å. In the fifth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with two SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.26–2.30 Å. In the sixth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the seventh Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with three SrS7 pentagonal bipyramids, edges with three SrS7 pentagonal bipyramids, and a faceface with one TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.34–2.67 Å. In the eighth Ta5+ site, Ta5+ is bonded to six S2- atoms to form TaS6 octahedra that share a cornercorner with one SrS7 pentagonal bipyramid, a faceface with one TaS6 octahedra, and faces with three SrS7 pentagonal bipyramids. There are a spread of Ta–S bond distances ranging from 2.36–2.61 Å. In the ninth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with four SrS7 pentagonal bipyramids and edges with two SrS7 pentagonal bipyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the tenth Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three SrS7 pentagonal bipyramids and an edgeedge with one SrS7 pentagonal bipyramid. There are one shorter (2.25 Å) and three longer (2.30 Å) Ta–S bond lengths. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, an edgeedge with one SSr3Ta2 square pyramid, and an edgeedge with one SSr3Ta trigonal pyramid. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventh S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with two SSr3Ta2 square pyramids and corners with three SSr3Ta trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the ninth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share corners with two SSr3Ta tetrahedra, a cornercorner with one SSr4Ta trigonal bipyramid, edges with two SSr3Ta2 square pyramids, and an edgeedge with one SSr3Ta trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Ta5+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Sr2+ and one Ta5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Sr2+ and one Ta5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, a cornercorner with one SSr3Ta trigonal pyramid, an edgeedge with one SSr3Ta trigonal pyramid, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the seventeenth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta tetrahedra that share corners with three SSr3Ta2 square pyramids, a cornercorner with one SSr4Ta trigonal bipyramid, and corners with three SSr3Ta trigonal pyramids. In the eighteenth S2- site, S2- is bonded to three Sr2+ and two Ta5+ atoms to form SSr3Ta2 square pyramids that share corners with three SSr3Ta tetrahedra, edges with two SSr3Ta trigonal pyramids, a faceface with one SSr3Ta2 square pyramid, and a faceface with one SSr4Ta trigonal bipyramid. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the twentieth S2- site, S2- is bonded to three Sr2+ and one Ta5+ atom to form distorted SSr3Ta trigonal pyramids that share a cornercorner with one SSr3Ta2 square pyramid, corners with three SSr3Ta tetrahedra, edges with two SSr3Ta2 square pyramids, and edges with two SSr3Ta

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5FePbO11 by Materials Project

V5FePbO11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of V–O bond distances ranging from 1.94–2.12 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. In the fourth V+3.40+ site, V+3.40+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent FeO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of V–O bond distances ranging from 1.76–2.31 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 2.05–2.31 Å. Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.40+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.40+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two V+3.40+, one Fe3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.40+, one Fe3+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+3.40+, one Fe3+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.40+, one Fe3+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.88–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.28 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.00–2.46 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.22 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.28 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.32 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.21 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.35 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.28 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.25 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn3(SiO4)2 by Materials Project

Na2Zn3(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four ZnO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.67 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the third 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 2.35–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 89°. There are a spread of Na–O bond distances ranging from 2.20–2.42 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the sixth 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 2.35–2.43 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with two ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Zn–O bond distances ranging from 1.96–2.06 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Zn–O bond distances ranging from 1.95–2.08 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the ninth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, and corners with six ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, and corners with seven ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, and corners with five ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Zn2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaBeSi2O6F by Materials Project

NaCaBeSi2O6F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.96 Å. There are one shorter (2.42 Å) and one longer (2.80 Å) Na–F bond lengths. Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.67 Å. The Ca–F bond length is 2.53 Å. Be2+ is bonded to three O2- and one F1- atom to form BeO3F tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. The Be–F bond length is 1.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO3F tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO3F tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, one Be2+, and one Si4+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag10Te4Br3 by Materials Project

Ag10Te4Br3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eleven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.86–3.13 Å. The Ag–Br bond length is 2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 3.01 Å. There are one shorter (2.81 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.92 Å) and one longer (3.63 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.20 Å. There are one shorter (2.79 Å) and one longer (3.67 Å) Ag–Br bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.95 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Ag–Te bond lengths. There are one shorter (2.76 Å) and one longer (2.78 Å) Ag–Br bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Te+1.75- and two Br1- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are one shorter (2.79 Å) and one longer (2.95 Å) Ag–Br bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.94 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.86 Å) and one longer (3.11 Å) Ag–Br bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te+1.75-, and two Br1- atoms. The Ag–Ag bond length is 2.97 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Ag–Te bond lengths. There are one shorter (2.75 Å) and one longer (3.28 Å) Ag–Br bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to eight Ag1+ and two Te+1.75- atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Ag–Te bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Te+1.75- and one Br1- atom. There are one shorter (2.80 Å) and one longer (2.89 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.87 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Te+1.75- and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.84–3.21 Å. The Ag–Br bond length is 2.93 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Te+1.75- atoms. Both Ag–Te bond lengths are 2.83 Å. There are six inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to four Ag1+ and one Te+1.75- atom. The Te–Te bond length is 2.87 Å. In the fourth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth Te+1.75- site, Te+1.75- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth Te+1.75- site, Te+1.75- is bonded in a 9-coordinate geometry to seven Ag1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Y7Zr9S32 by Materials Project

Li7Y7Zr9S32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four YS6 octahedra and corners with eight ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–S bond distances ranging from 2.45–2.60 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four LiS4 tetrahedra and edges with six ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.76 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.76 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.74 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.75 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.66 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.67 Å. In the fourth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the fifth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. In the sixth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.49–2.63 Å. In the seventh Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the eighth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the ninth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Zr4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Zr4+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Fe(SiO4)2 by Materials Project

Mg3Fe(SiO4)2 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Fe–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4(BO3)4 by Materials Project

Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. There are twelve inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.07 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.31 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.40 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.26 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.38 Å. In the ninth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.29 Å. In the tenth Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.23 Å. In the eleventh Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.22 Å. In the twelfth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.64 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.25+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.25+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.25+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.25+, and one B3+ atom. In the thirty-second O2- site, O2- is bonded to one Li1+, two Mn+2.25+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the thirty-third O2- site, O2- is bonded in a distorted

36 MATERIALS SCIENCE↗
NASA NTRS1982

General curvilinear coordinate systems

The basic ideas of the construction and use of numerically-generated boundary-fitted coordinate systems for the numerical solution of partial differential equations are discussed. With such coordinate systems, all computation can be done on a fixed square grid in the rectangular transformed region regardless of the shape or movement of the physical boundaries. A number of different types of configurations for the transformed region and the basic transformation relations from a cartesian system to a general curvilinear system are given. The material of this paper is applicable to all types of coordinate system generation.

Thompson, J. P.↗
DOE OSTI2020

Materials Data on Na5Mn2P2(CO7)2 by Materials Project

Na5Mn2P2(CO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.76 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.25 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded to three Na1+, one Mn+2.50+, and one C4+ atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Na1+, one Mn+2.50+, and one C4+ atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two Na1+, one Mn+2.50+, and one P5+ atom to form distorted ONa2MnP tetrahedra that share corners with two equivalent ONa3MnC trigonal bipyramids and a cornercorner with one ONa2MnC trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(CrS2)5 by Materials Project

Ba2(CrS2)5 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. There are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.55 Å. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cr–S bond distances ranging from 2.37–2.47 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.33–2.45 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Cr+3.20+ atoms. In the second S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded to three Ba2+ and two Cr+3.20+ atoms to form a mixture of distorted edge, face, and corner-sharing SBa3Cr2 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four Cr+3.20+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2AgS4 by Materials Project

Cr2AgS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with six CrS6 octahedra, and an edgeedge with one AgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with four equivalent AgS7 pentagonal bipyramids, edges with four CrS6 octahedra, and edges with four equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cr–S bond distances ranging from 2.35–2.47 Å. Ag1+ is bonded to seven S2- atoms to form distorted AgS7 pentagonal bipyramids that share corners with eight CrS6 octahedra, edges with five CrS6 octahedra, edges with two equivalent AgS7 pentagonal bipyramids, and faces with two equivalent AgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Ag–S bond distances ranging from 2.72–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cr+3.50+ and three equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+3.50+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1990

On the numerical solution of the dynamically loaded hydrodynamic lubrication of the point contact problem

The transient analysis of hydrodynamic lubrication of a point-contact is presented. A body-fitted coordinate system is introduced to transform the physical domain to a rectangular computational domain, enabling the use of the Newton-Raphson method for determining pressures and locating the cavitation boundary, where the Reynolds boundary condition is specified. In order to obtain the transient solution, an explicit Euler method is used to effect a time march. The transient dynamic load is a sinusoidal function of time with frequency, fractional loading, and mean load as parameters. Results include the variation of the minimum film thickness and phase-lag with time as functions of excitation frequency. The results are compared with the analytic solution to the transient step bearing problem with the same dynamic loading function. The similarities of the results suggest an approximate model of the point contact minimum film thickness solution.

Lim, Sang G.↗
NASA NTRS1990

The method of lines in analyzing solids containing cracks

A semi-numerical method is reviewed for solving a set of coupled partial differential equations subject to mixed and possibly coupled boundary conditions. The line method of analysis is applied to the Navier-Cauchy equations of elastic and elastoplastic equilibrium to calculate the displacement distributions in various, simple geometry bodies containing cracks. The application of this method to the appropriate field equations leads to coupled sets of simultaneous ordinary differential equations whose solutions are obtained along sets of lines in a discretized region. When decoupling of the equations and their boundary conditions is not possible, the use of a successive approximation procedure permits the analytical solution of the resulting ordinary differential equations. The use of this method is illustrated by reviewing and presenting selected solutions of mixed boundary value problems in three dimensional fracture mechanics. These solutions are of great importance in fracture toughness testing, where accurate stress and displacement distributions are required for the calculation of certain fracture parameters. Computations obtained for typical flawed specimens include that for elastic as well as elastoplastic response. Problems in both Cartesian and cylindrical coordinate systems are included. Results are summarized for a finite geometry rectangular bar with a central through-the-thickness or rectangular surface crack under remote uniaxial tension. In addition, stress and displacement distributions are reviewed for finite circular bars with embedded penny-shaped cracks, and rods with external annular or ring cracks under opening mode tension. The results obtained show that the method of lines presents a systematic approach to the solution of some three-dimensional mechanics problems with arbitrary boundary conditions. The advantage of this method over other numerical solutions is that good results are obtained even from the use of a relatively coarse grid.

Gyekenyesi, John P.↗
DOE OSTI2020

Materials Data on Li4V3Cr3(TeO8)2 by Materials Project

Li4V3Cr3(TeO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four CrO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four VO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.89–2.08 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. There are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.10 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.09 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Te–O bond distances ranging from 2.04–2.40 Å. In the second Te1+ site, Te1+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Te–O bond distances ranging from 2.06–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Te1+ atom to form distorted corner-sharing OLiCr2Te tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Cr+3.67+ atoms to form distorted corner-sharing OLiVCr2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+3.67+ atom to form distorted corner-sharing OLiV2Cr tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Te1+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom to form distorted corner-sharing OLiVCrTe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr+3.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.67+, and one Te1+ atom.

36 MATERIALS SCIENCE↗