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DOE OSTI2020

Materials Data on Ba2Cd2Sb3 by Materials Project

Ba2Cd2Sb3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with seven CdSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, edges with five CdSb4 tetrahedra, and a faceface with one BaSb7 pentagonal bipyramid. There are a spread of Ba–Sb bond distances ranging from 3.50–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with six equivalent BaSb6 octahedra, corners with seven CdSb4 tetrahedra, an edgeedge with one BaSb6 octahedra, edges with four equivalent BaSb7 pentagonal bipyramids, edges with three CdSb4 tetrahedra, a faceface with one BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Ba–Sb bond distances ranging from 3.59–3.78 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form CdSb4 tetrahedra that share corners with three equivalent BaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, corners with four CdSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, and edges with two equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.95 Å) and one longer (3.03 Å) Cd–Sb bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form CdSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with four CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, and edges with three CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cd–Sb bond distances ranging from 2.94–3.09 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Ba2+ and three Cd2+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded to three equivalent Ba2+ and four Cd2+ atoms to form distorted edge-sharing SbBa3Cd4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2AsAuXeF14 by Materials Project

XeAuAsF3Sb2F11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and four XeAuAsF3 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeAuAsF3 cluster, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.67 Å. Au is bonded in a linear geometry to one Xe and one As atom. The Au–As bond length is 2.35 Å. As is bonded in a 4-coordinate geometry to one Au and three F atoms. All As–F bond lengths are 1.72 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeClF11 by Materials Project

XeSb2ClF11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight XeSb2ClF11 clusters. Xe is bonded in a linear geometry to one Cl and one F atom. The Xe–Cl bond length is 2.36 Å. The Xe–F bond length is 2.67 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. Cl is bonded in a single-bond geometry to one Xe atom. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaVSb3 by Materials Project

LaVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.41 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of edge, face, and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–Sb bond distances ranging from 2.73–2.76 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.08 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one La3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.24 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent V5+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeF13 by Materials Project

XeF2Sb2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb2F11 clusters and two XeF2 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–F bond distances ranging from 1.90–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–F bond distances ranging from 1.90–2.06 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two Sb atoms. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.03 Å. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Sb4 by Materials Project

Ba5Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.87 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.91 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.72 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the third Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2GaSb2 by Materials Project

Cs2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two Sb+2.50- atoms. There are one shorter (3.88 Å) and one longer (4.02 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are a spread of Cs–Sb bond distances ranging from 3.89–4.07 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ga3+ atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Sb4 by Materials Project

K5Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+1.25- atoms. There are five shorter (3.70 Å) and two longer (3.78 Å) K–Sb bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.25- atoms. There are a spread of K–Sb bond distances ranging from 3.72–3.83 Å. In the third K1+ site, K1+ is bonded in a square co-planar geometry to four equivalent Sb+1.25- atoms. All K–Sb bond lengths are 3.58 Å. There are two inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to eight K1+ and one Sb+1.25- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb+1.25- site, Sb+1.25- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+1.25- atoms. The Sb–Sb bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11Sb3 by Materials Project

Cu11Sb3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with eight equivalent SbCu12 cuboctahedra, corners with ten CuCu8Sb4 cuboctahedra, edges with eighteen CuCu8Sb4 cuboctahedra, faces with six SbCu12 cuboctahedra, and faces with fourteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.99 Å. There are two shorter (2.78 Å) and two longer (2.81 Å) Cu–Sb bond lengths. In the second Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with five equivalent SbCu12 cuboctahedra, corners with thirteen CuCu8Sb4 cuboctahedra, edges with four SbCu12 cuboctahedra, edges with fourteen CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.81 Å. There are a spread of Cu–Sb bond distances ranging from 2.73–2.83 Å. In the third Cu site, Cu is bonded to nine Cu and three equivalent Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with eight equivalent SbCu12 cuboctahedra, corners with ten CuCu8Sb4 cuboctahedra, edges with two equivalent SbCu12 cuboctahedra, edges with sixteen CuCu8Sb4 cuboctahedra, faces with three equivalent SbCu12 cuboctahedra, and faces with seventeen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.78 Å. There are a spread of Cu–Sb bond distances ranging from 2.70–2.75 Å. In the fourth Cu site, Cu is bonded to eight Cu and four Sb atoms to form distorted CuCu8Sb4 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with four equivalent SbCu12 cuboctahedra, edges with fourteen CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.99 Å. There are a spread of Cu–Sb bond distances ranging from 2.73–2.84 Å. In the fifth Cu site, Cu is bonded to ten Cu and two equivalent Sb atoms to form distorted CuCu10Sb2 cuboctahedra that share a cornercorner with one SbCu12 cuboctahedra, corners with seventeen CuCu9Sb3 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with four equivalent SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.97 Å. Both Cu–Sb bond lengths are 2.74 Å. In the sixth Cu site, Cu is bonded to nine Cu and three Sb atoms to form distorted CuCu9Sb3 cuboctahedra that share corners with four equivalent SbCu12 cuboctahedra, corners with fourteen CuCu9Sb3 cuboctahedra, edges with two equivalent SbCu12 cuboctahedra, edges with sixteen CuCu8Sb4 cuboctahedra, faces with five SbCu12 cuboctahedra, and faces with fifteen CuCu8Sb4 cuboctahedra. There are two shorter (2.76 Å) and one longer (2.85 Å) Cu–Sb bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share corners with eighteen CuCu9Sb3 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with six SbCu12 cuboctahedra, and faces with fourteen CuCu8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Cu atoms to form SbCu12 cuboctahedra that share a cornercorner with one SbCu12 cuboctahedra, corners with seventeen CuCu8Sb4 cuboctahedra, edges with six SbCu12 cuboctahedra, edges with twelve CuCu8Sb4 cuboctahedra, faces with four SbCu12 cuboctahedra, and faces with sixteen CuCu8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6Pb6S17 by Materials Project

Pb6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.49 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.31 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.40 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.16 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.91 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.24 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb+3.67+ atoms. In the sixth S2- site, S2- is bonded to four Pb2+ and one Sb+3.67+ atom to form distorted edge-sharing SSbPb4 square pyramids. In the seventh S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four Pb2+ and two equivalent S2- atoms. In the eighth S2- site, S2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form distorted edge-sharing SSb4Pb square pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu11Sb4S13 by Materials Project

Cu11Sb4S13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.30 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.36 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.30 Å) Cu–S bond lengths. In the sixth Cu+1.09+ site, Cu+1.09+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.31 Å. In the seventh Cu+1.09+ site, Cu+1.09+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. There are three inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.52 Å) Sb–S bond lengths. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.49 Å) Sb–S bond lengths. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Sb–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the second S2- site, S2- is bonded to six Cu+1.09+ atoms to form corner-sharing SCu6 octahedra. In the third S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Cu+1.09+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom. In the sixth S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with three SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the seventh S2- site, S2- is bonded to three Cu+1.09+ and one Sb+3.50+ atom to form distorted SCu3Sb tetrahedra that share a cornercorner with one SCu6 octahedra and corners with four SCu3Sb tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu+1.09+ and one Sb+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr2Ni3Sb3O16 by Materials Project

Li4Cr2Ni3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 trigonal pyramids that share corners with three equivalent CrO6 octahedra, corners with four SbO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 1.77–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SbO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.83–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four NiO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.92–2.21 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.93–2.33 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with four equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 1.97–2.16 Å. There are two inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Sb+4.33+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiNiSb2 tetrahedra, a cornercorner with one OLiNi2Sb trigonal pyramid, and edges with two equivalent OLiCrNiSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, and two equivalent Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ni2+, and two equivalent Sb+4.33+ atoms to form distorted OLiNiSb2 tetrahedra that share corners with four equivalent OLiCrNiSb tetrahedra and corners with two equivalent OLiCrSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sb+4.33+ atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent OLiCrNi2 tetrahedra and corners with three equivalent OLiNi2Sb trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom to form distorted OLiCrNiSb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi2Sb trigonal pyramids, an edgeedge with one OLiCrNiSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Ni2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sb+4.33+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with five OLiNi2Sb tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, and an edgeedge with one OLiCrNi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing OLiCrNi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb17S27 by Materials Project

Li3Sb17S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share a cornercorner with one SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Li–S bond distances ranging from 2.53–2.86 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Li–S bond distances ranging from 2.48–2.82 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, edges with two LiS6 octahedra, and edges with six SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Li–S bond distances ranging from 2.48–2.83 Å. There are seventeen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with seven SbS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 5–89°. There are a spread of Sb–S bond distances ranging from 2.50–3.09 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with two LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–69°. There are a spread of Sb–S bond distances ranging from 2.50–3.09 Å. In the third Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with three SbS5 square pyramids, edges with four SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–70°. There are a spread of Sb–S bond distances ranging from 2.48–2.89 Å. In the fifth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with seven SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Sb–S bond distances ranging from 2.60–3.15 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one SbS6 octahedra, corners with two LiS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–70°. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with seven SbS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–89°. There are a spread of Sb–S bond distances ranging from 2.50–3.07 Å. In the eighth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with three SbS5 square pyramids, edges with four SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–48°. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the ninth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two SbS6 octahedra, corners with four SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Sb–S bond distances ranging from 2.64–2.93 Å. In the tenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two SbS6 octahedra, corners with four SbS5 square pyramids, and edges with eight SbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sb–S bond distances ranging from 2.60–3.25 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–68°. There are a spread of Sb–S bond distances ranging from 2.47–2.81 Å. In the twelfth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four SbS6 octahedra, edges with seven SbS6 octahedra, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sb–S bond distances ranging from 2.61–3.20 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Sb–S bond distances ranging from 2.48–2.88 Å. In the fourteenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with three SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Sb–S bond distances ranging from 2.53–3.05 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two LiS6 octahedra, corners with two SbS6 octahedra, edges with three LiS6 octahedra, and edges with four SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–69°. There are a spread of Sb–S bond distances ranging from 2.48–2.83 Å. In the sixteenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with three SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with seven SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sb–S bond distances ranging from 2.61–3.13 Å. In the seventeenth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with three SbS6 octahedra, corners with three SbS5 square pyramids, and edges with six SbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are a spread of Sb–S bond distances ranging from 2.59–2.99 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded to five Sb3+ atoms to form distorted SSb5 square pyramids that share corners with two SSb6 octahedra, edges with two SSb6 octahedra, and an edgeedge with one SSb5 square pyramid. The corner-sharing octahedra tilt angles range from 10–11°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share a cornercorner with one SLi2Sb3 square pyramid, corners with two equivalent SLiSb3 tetrahedra, and edges with three SLi2Sb3 square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the tenth S2- site, S2- is bonded to five Sb3+ atoms to form SSb5 square pyramids that share corners with two SSb6 octahedra, edges with two SSb6 octahedra, and an edgeedge with one SSb5 square pyramid. The corner-sharing octahedra tilt angles range from 2–3°. In the eleventh S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share a cornercorner with one SLi2Sb3 square pyramid, edges with three SLi2Sb3 square pyramids, and an edgeedge with one SLiSb3 tetrahedra. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded to one Li1+ and three Sb3+ atoms to form distorted SLiSb3 tetrahedra that share corners with five SSb5 square pyramids and edges with two SLi2Sb3 square pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to five Sb3+ atoms to form SSb5 square pyramids that share a cornercorner with one SLiSb3 tetrahedra, edges with two SSb6 octahedra, and edges with two SSb5 square pyramids. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share corners with two equivalent SLiSb3 tetrahedra and edges with three SLi2Sb3 square pyramids. In the twentieth S2- site, S2- is bonded to two Li1+ and three Sb3+ atoms to form distorted SLi2Sb3 square pyramids that share corners with two SLi2Sb3 square pyramids, edges with three SLi2Sb3 square pyramids, and an edgeedge with one SLiSb3 tetrahedra. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+ and three Sb3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb3+ atoms. In the twenty-fifth S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two SSb5 square pyramids, an edgeedge with one SSb6 octahedra, and edges with three SSb5 square pyramids. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twenty-seventh S2- site, S2- is bonded to six Sb3+ atoms to form SSb6 octahedra that share corners with two SSb5 square pyramids, an edgeedge with one SSb6 octahedra, and edges with three SSb5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe3Sb3O16 by Materials Project

Li6Fe3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Li–O bond distances ranging from 2.19–2.39 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.79–2.03 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.82–1.96 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb trigonal pyramids that share corners with seven OLi2FeSb tetrahedra, corners with two OLi2Fe2 trigonal pyramids, and edges with two OLi2FeSb trigonal pyramids. In the second O site, O is bonded to two Li and two equivalent Sb atoms to form distorted OLi2Sb2 tetrahedra that share corners with two equivalent OLi2FeSb tetrahedra, corners with three OLi2Fe2 trigonal pyramids, and edges with two equivalent OLi2FeSb tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sb atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Sb atom. In the sixth O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with three OLi2Fe2 trigonal pyramids, and edges with two OLi2Sb2 tetrahedra. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Sb atoms. In the eighth O site, O is bonded to two Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing OLi2Fe2 trigonal pyramids. In the ninth O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb tetrahedra that share corners with two OLi2FeSb tetrahedra, corners with four OLi2Fe2 trigonal pyramids, and edges with two OLi2FeSb tetrahedra. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Sb atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Li and two equivalent Fe atoms to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent OLi2FeSb tetrahedra, corners with four OLi2Fe2 trigonal pyramids, and edges with two equivalent OLi2FeSb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Cr3Sb3O16 by Materials Project

Li6Cr3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.15–2.43 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four CrO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 1.99–2.17 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 1.82–1.96 Å. In the fourth 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 1.80–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–O bond distances ranging from 2.21–2.39 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four SbO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.92–2.06 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr5+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Cr5+ atoms to form distorted OLi2Cr2 tetrahedra that share corners with two equivalent OLi2CrSb tetrahedra, corners with two equivalent OLi2Cr2 trigonal pyramids, edges with two equivalent OLi2CrSb tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr5+, and one Sb+3.67+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with two equivalent OLi2CrSb tetrahedra, corners with two equivalent OLi2Cr2 trigonal pyramids, and edges with three OLi2Cr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr5+, and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two equivalent Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, one Cr5+, and one Sb+3.67+ atom to form distorted OLi2CrSb tetrahedra that share corners with two OLi2Cr2 tetrahedra, a cornercorner with one OLi2Cr2 trigonal pyramid, edges with two OLi2Cr2 tetrahedra, and an edgeedge with one OLiCr2Sb trigonal pyramid. In the seventh O2- site, O2- is bonded to two Li1+ and two equivalent Cr5+ atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with six OLi2CrSb tetrahedra and corners with two equivalent OLiCr2Sb trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Sb+3.67+ atoms. In the ninth O2- site, O2- is bonded to two Li1+, one Cr5+, and one Sb+3.67+ atom to form distorted OLi2CrSb tetrahedra that share a cornercorner with one OLi2CrSb tetrahedra, corners with two OLi2Cr2 trigonal pyramids, and an edgeedge with one OLi2CrSb tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two equivalent Sb+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr5+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Sb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Fe2Sb3O16 by Materials Project

Cr3Fe2Sb3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.94–2.03 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.17 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr5+, one Fe3+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr5+ and one Sb+3.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+ and two equivalent Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+, one Fe3+, and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Sb+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+, one Fe3+, and one Sb+3.67+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+ and two equivalent Sb+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr5+, one Fe3+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Sb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V2Co3Sb3O16 by Materials Project

Li4V2Co3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 VO6 octahedra, corners with four SbO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.23 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.83–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.34 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.92–2.40 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.01–2.35 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Co+2.33+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.33+, and two equivalent Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co+2.33+, and two equivalent Sb+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCoSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Co+2.33+, and one Sb+3.67+ atom to form corner-sharing OLiCo2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one V5+, one Co+2.33+, and one Sb+3.67+ atom to form distorted OLiVCoSb tetrahedra that share corners with three OLiCoSb2 tetrahedra, corners with three equivalent OLiVCoSb trigonal pyramids, and an edgeedge with one OLiVCoSb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two equivalent Co+2.33+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Co+2.33+, and one Sb+3.67+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co+2.33+, and one Sb+3.67+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Co+2.33+, and one Sb+3.67+ atom to form distorted OLiVCoSb trigonal pyramids that share corners with four OLiCo2Sb tetrahedra, a cornercorner with one OLiVCoSb trigonal pyramid, an edgeedge with one OLiCoSb2 tetrahedra, and an edgeedge with one OLiVCoSb trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Co+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sb2O7 by Materials Project

Y2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.60 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.41 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.59 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. In the eleventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.40 Å. In the twelfth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.60 Å. There are eleven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.22–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the seventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.22–2.44 Å. In the eighth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.23–2.43 Å. In the ninth Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the tenth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the eleventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with eight OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with eight OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY2Sb2 tetrahedra and edges with four OY3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. The O–Sb bond length is 2.03 Å. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY3Sb tetrahedra and edges with four OY2Sb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the eighteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the twenty-first O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. The O–Sb bond length is 2.03 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. The O–Sb bond length is 2.00 Å. In the twenty-eighth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the thirty-second O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY3Sb tetrahedra and edges with four OY2Sb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. The O–Sb bond length is 2.02 Å. In the thirty-sixth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fortieth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the forty-first O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the forty-second O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra.

36 MATERIALS SCIENCE↗