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DOE OSTI2020

Materials Data on V3Cr2Sb3O16 by Materials Project

V3Cr2Sb3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 2.03–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 2.00–2.11 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 CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 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 CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr3+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one V5+ and two equivalent Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V5+ and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+, one Cr3+, and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+, one Cr3+, and one Sb+3.67+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Sb+3.67+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one V5+, one Cr3+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V5+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSb2(OF3)2 by Materials Project

NaSb2(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.35 Å. There are a spread of Na–F bond distances ranging from 2.34–2.80 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to one O and four F atoms to form distorted SbOF4 square pyramids that share a cornercorner with one SbO2F3 trigonal bipyramid and an edgeedge with one SbOF4 square pyramid. The Sb–O bond length is 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.92–2.20 Å. In the second Sb site, Sb is bonded to two O and three F atoms to form corner-sharing SbO2F3 trigonal bipyramids. There is one shorter (1.85 Å) and one longer (2.00 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.92–1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Na and 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 bent 120 degrees geometry to one Na and one Sb atom. In the fourth F site, F is bonded in a water-like geometry to one Na and one Sb atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the sixth F site, F is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb6Pd by Materials Project

FePdSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+0.83- atoms to form FeSb6 octahedra that share corners with two equivalent FeSb6 octahedra and corners with four equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–Sb bond distances ranging from 2.53–2.57 Å. Pd2+ is bonded to six Sb+0.83- atoms to form PdSb6 octahedra that share corners with two equivalent PdSb6 octahedra and corners with four equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Pd–Sb bond distances ranging from 2.66–2.71 Å. There are four inequivalent Sb+0.83- sites. In the first Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and two equivalent Sb+0.83- atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) Sb–Sb bond lengths. In the second Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Pd2+ and two equivalent Sb+0.83- atoms. In the third Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom. In the fourth Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Xe2F19 by Materials Project

(Xe)2Sb4F19 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four xenon molecules and two Sb4F19 clusters. In each Sb4F19 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and a cornercorner with one SbF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the second Sb site, Sb is bonded to five F atoms to form distorted corner-sharing SbF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.21 Å. There are ten 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 linear geometry to two equivalent Sb atoms. 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 bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb16Sb8S45 by Materials Project

Yb16Sb8S45 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.80–2.91 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S+1.82- atoms. There are a spread of Yb–S bond distances ranging from 2.75–3.16 Å. In the third Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.79–2.92 Å. In the fourth Yb3+ site, Yb3+ is bonded to seven S+1.82- atoms to form a mixture of distorted face, edge, and corner-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.80–2.92 Å. There are three inequivalent Sb+4.25+ sites. In the first Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to four S+1.82- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.17 Å. In the second Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to three S+1.82- atoms. All Sb–S bond lengths are 2.44 Å. In the third Sb+4.25+ site, Sb+4.25+ is bonded in a distorted see-saw-like geometry to four S+1.82- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.15 Å. There are fourteen inequivalent S+1.82- sites. In the first S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 2.00 Å. In the second S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the third S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the fourth S+1.82- site, S+1.82- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 1.99 Å. In the fifth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the sixth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the seventh S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the eighth S+1.82- site, S+1.82- is bonded in a distorted see-saw-like geometry to three Yb3+ and one Sb+4.25+ atom. In the ninth S+1.82- site, S+1.82- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Sb+4.25+ atoms. In the tenth S+1.82- site, S+1.82- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and one Sb+4.25+ atom. In the eleventh S+1.82- site, S+1.82- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+ and two Sb+4.25+ atoms. In the twelfth S+1.82- site, S+1.82- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one S+1.82- atom. The S–S bond length is 2.01 Å. In the thirteenth S+1.82- site, S+1.82- is bonded in a square co-planar geometry to four equivalent Yb3+ atoms. In the fourteenth S+1.82- site, S+1.82- is bonded in a square co-planar geometry to four Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Mn3Sb8 by Materials Project

La4Mn3Sb8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.74 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.72 Å. There are three inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.25- atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O14 by Materials Project

(Sb5O13)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Sb5O13 framework. In the Sb5O13 framework, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Sb–O bond distances ranging from 1.93–2.18 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.08 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Cr3Sb3O16 by Materials Project

Cr3Mn2Sb3O16 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 MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 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 50–53°. There are a spread of Mn–O bond distances ranging from 1.87–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 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 50–52°. There are a spread of Mn–O bond distances ranging from 1.88–2.06 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 MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 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 MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 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 Mn2+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr5+ and one Sb+4.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr5+ and one Sb+4.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+ and two equivalent Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one Mn2+, and one Sb+4.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+, one Mn2+, and one Sb+4.33+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+ and two equivalent Sb+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr5+, one Mn2+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Sb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6O13 by Materials Project

Sb6O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.96–2.00 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Mn3Sb3O16 by Materials Project

Li4Ti2Mn3Sb3O16 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 TiO6 octahedra, corners with four SbO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 2.03–2.07 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 1.82–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.82–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ti–O bond distances ranging from 1.79–2.55 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mn–O bond distances ranging from 2.07–2.18 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.26 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 TiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sb–O bond distances ranging from 2.04–2.11 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 three LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.12 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 Ti4+, one Mn+2.33+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+2.33+, and two equivalent Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+2.33+, and two equivalent Sb+4.33+ atoms to form distorted corner-sharing OLiMnSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.33+, and one Sb+4.33+ atom to form corner-sharing OLiMn2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Mn+2.33+, and one Sb+4.33+ atom to form distorted OLiTiMnSb tetrahedra that share corners with three OLiMnSb2 tetrahedra and an edgeedge with one OLiTiMnSb tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, 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 Ti4+, and two equivalent Mn+2.33+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.33+, and one Sb+4.33+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+2.33+, and one Sb+4.33+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn+2.33+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+2.33+ atoms to form distorted corner-sharing OLiTiMn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(PSe3)3 by Materials Project

Sb2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four Sb2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.68–2.76 Å. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.74–3.25 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.17 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.18 Å) and two longer (2.25 Å) P–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Sb+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sb+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6S2O15 by Materials Project

Sb6O7(SO4)2 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.40 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.28 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.34 Å. S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb+4.33+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb+4.33+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3As2S14(IF8)3 by Materials Project

Sb3As2S14(IF8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.77 Å) and one longer (1.78 Å) As–F bond length. There are seven inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a 5-coordinate geometry to two S+0.86- and three F1- atoms. There are one shorter (2.00 Å) and one longer (2.13 Å) S–S bond lengths. There are a spread of S–F bond distances ranging from 3.20–3.48 Å. In the second S+0.86- site, S+0.86- is bonded in a 5-coordinate geometry to two S+0.86- and three F1- atoms. There are one shorter (2.00 Å) and one longer (2.12 Å) S–S bond lengths. There are a spread of S–F bond distances ranging from 3.27–3.57 Å. In the third S+0.86- site, S+0.86- is bonded in a 2-coordinate geometry to two S+0.86- and one F1- atom. There are one shorter (1.90 Å) and one longer (2.43 Å) S–S bond lengths. The S–F bond length is 2.88 Å. In the fourth S+0.86- site, S+0.86- is bonded in a 4-coordinate geometry to two S+0.86- and two F1- atoms. There are one shorter (3.25 Å) and one longer (3.53 Å) S–F bond lengths. In the fifth S+0.86- site, S+0.86- is bonded in a 6-coordinate geometry to two S+0.86-, one I5+, and three F1- atoms. The S–S bond length is 2.33 Å. The S–I bond length is 2.65 Å. There are a spread of S–F bond distances ranging from 3.13–3.40 Å. In the sixth S+0.86- site, S+0.86- is bonded in a 6-coordinate geometry to two S+0.86-, one I5+, and three F1- atoms. The S–I bond length is 2.34 Å. There are a spread of S–F bond distances ranging from 2.97–3.52 Å. In the seventh S+0.86- site, S+0.86- is bonded in a 8-coordinate geometry to two S+0.86-, one I5+, and five F1- atoms. The S–I bond length is 3.42 Å. There are a spread of S–F bond distances ranging from 3.28–3.55 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted bent 150 degrees geometry to two S+0.86- and one F1- atom. The I–F bond length is 2.89 Å. In the second I5+ site, I5+ is bonded in a linear geometry to two equivalent S+0.86- atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.67+, two S+0.86-, and one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and one S+0.86- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and two S+0.86- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and two S+0.86- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S+0.86- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and two S+0.86- atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S+0.86- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ and three S+0.86- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S+0.86- atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+3.67+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.67+ and three S+0.86- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H30C9(NCl3)3 by Materials Project

((CH3)3NH)3Sb2Cl9 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of six trimethylazanium molecules and one Sb2Cl9 sheet oriented in the (1, 0, 0) direction. In the Sb2Cl9 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl1- atoms to form distorted corner-sharing SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sb–Cl bond distances ranging from 2.43–3.28 Å. In the second Sb site, Sb is bonded to six Cl1- atoms to form distorted corner-sharing SbCl6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sb–Cl bond distances ranging from 2.44–3.43 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Sb atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb atom. In the ninth Cl1- site, Cl1- is bonded in a distorted linear geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2P3(HO3)3 by Materials Project

Sb2P3(HO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.24 Å. In the second Sb site, Sb is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with five PHO3 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.04–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent SbO5 square pyramids. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one SbO5 square pyramid. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent SbO5 square pyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbF4 by Materials Project

LiSbF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two SbF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.68 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.65 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.94–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.57 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.53 Å. In the fifteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.15 Å. In the sixteenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.04 Å. There are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.30 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.21 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.59 Å. In the sixth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share a cornercorner with one LiF4 trigonal pyramid. There are a spread of Sb–F bond distances ranging from 2.03–2.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.01–2.44 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.43 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.74 Å. In the tenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.92–2.67 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.14 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.69 Å. In the thirteenth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.72 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.41 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.91–2.62 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.15 Å. There are sixty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and two Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Sb3+ atoms. In the thirty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Sb3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Sb3+ atom. In the forty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the forty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the forty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fiftieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-first F1- site, F1- is bonded in a distorted L-shaped geometry to two Li1+ and one Sb3+ atom. In the fifty-second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the sixty-first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe by Materials Project

SbTe crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sb sheet oriented in the (0, 0, 1) direction and two Sb2Te3 sheets oriented in the (0, 0, 1) direction. In the Sb sheet, Sb is bonded in a 3-coordinate geometry to three equivalent Sb atoms. All Sb–Sb bond lengths are 2.95 Å. In each Sb2Te3 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three equivalent Sb atoms. In the second Te site, Te is bonded to six Sb atoms to form edge-sharing TeSb6 octahedra. In the third Te site, Te is bonded in a 3-coordinate geometry to three equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSb3(PO4)6 by Materials Project

NbSb3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.03 Å) Nb–O bond lengths. There are three 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 six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.10 Å) Sb–O bond lengths. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗