cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306918
title: Materials Data on Li7CuO4 by Materials Project

description: Li7CuO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one Cu1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiCuO4 tetrahedra. The Li–Cu bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to one Cu1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiCuO4 tetrahedra. The Li–Cu bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to two equivalent Cu1+ and four equivalent O2- atoms to form distorted LiCu2O4 tetrahedra that share corners with ten LiO4 tetrahedra and edges with twelve LiCuO4 tetrahedra. Both Li–Cu bond lengths are 2.37 Å. All Li–O bond lengths are 2.06 Å. In the fifth Li1+ site, Li1+ is bonded to one Cu1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiCuO4 tetrahedra. The Li–Cu bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to one Cu1+ and four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiCuO4 tetrahedra. The Li–Cu bond length is 2.38 Å. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. Cu1+ is bonded in a 4-coordinate geometry to six Li1+ and four equivalent O2- atoms. All Cu–O bond lengths are 2.13 Å. O2- is bonded in a body-centered cubic geometry to seven Li1+ and one Cu1+ atom.
DOI: 10.17188/1306923
title: Materials Data on Na6Bi2B4PO16 by Materials Project

description: Na6B4Bi2PO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.26 Å. P4+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one P4+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one B3+, and one Bi5+ atom.
DOI: 10.17188/1306929
title: Materials Data on LiSn2(PO4)3 by Materials Project

description: LiSn2P3O12 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one LiSn2P3O11 ribbon oriented in the (1, 1, 0) direction. In the LiSn2P3O11 ribbon, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.68 Å) Li–O bond length. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 1.78–2.14 Å. In the second Sn4+ site, Sn4+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 1.30–2.56 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.34–1.68 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.68–1.89 Å. In the third P5+ site, P5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1306932
title: Materials Data on Na6Sn2B4SO16 by Materials Project

description: Na6B4Sn2SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–84°. There are two shorter (2.40 Å) and four longer (2.49 Å) Na–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share edges with six equivalent NaO6 octahedra. All Sn–O bond lengths are 2.09 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids.
DOI: 10.17188/1306936
title: Materials Data on Na2Bi4O7 by Materials Project

description: Na2Bi4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.32 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two Bi3+ atoms to form a mixture of edge and corner-sharing ONa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONa2Bi2 tetrahedra.
DOI: 10.17188/1306937
title: Materials Data on Gd3NbO7 by Materials Project

description: Gd3NbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Gd–O bond distances ranging from 2.25–2.51 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nb–O bond distances ranging from 1.97–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded to three Gd3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Nb tetrahedra.
DOI: 10.17188/1306940
title: Materials Data on TiGeO3 by Materials Project

description: TiGeO3 is Hydrophilite-derived structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three TiGeO3 sheets oriented in the (0, 0, 1) direction. Ti2+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. There is three shorter (1.93 Å) and three longer (2.02 Å) Ti–O bond length. Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ge–O bond lengths are 1.99 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti2+ and one Ge4+ atom.
DOI: 10.17188/1306941
title: Materials Data on Ba2GeO4 by Materials Project

description: Ba2GeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.03 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.04 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.03 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom.
DOI: 10.17188/1306942
title: Materials Data on Sm3B5O12 by Materials Project

description: Sm3B5O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.19–2.88 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.37–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.57 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms.
DOI: 10.17188/1306944
title: Materials Data on AgBO3 by Materials Project

description: AgBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ag3+ is bonded to six equivalent O2- atoms to form corner-sharing AgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ag–O bond lengths are 2.21 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag3+ and one B3+ atom.
DOI: 10.17188/1306945
title: Materials Data on Cd(BO2)2 by Materials Project

description: Cd(BO2)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.88 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.89 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two equivalent B3+ atoms.
DOI: 10.17188/1306950
title: Materials Data on Dy2Ge2O7 by Materials Project

description: Dy2Ge2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share corners with two equivalent GeO4 tetrahedra, edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent DyO6 octahedra, and edges with four GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.33–2.57 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with six GeO4 tetrahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Dy–O bond distances ranging from 2.25–2.33 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent DyO8 hexagonal bipyramids, corners with two equivalent DyO6 octahedra, a cornercorner with one GeO4 tetrahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is three shorter (1.75 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent DyO6 octahedra, a cornercorner with one GeO4 tetrahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom.
DOI: 10.17188/1306952
title: Materials Data on Li2VO2F by Materials Project

description: Li2VO2F is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share a cornercorner with one LiO2F4 octahedra, corners with five equivalent VO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. The Li–F bond length is 2.17 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with six LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 2–6°. Both Li–O bond lengths are 2.07 Å. All Li–F bond lengths are 2.11 Å. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO5F octahedra, corners with four equivalent LiO2F4 octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Li–O bond lengths are 2.16 Å. All Li–F bond lengths are 2.08 Å. V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. The V–F bond length is 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi3V3 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. F1- is bonded to five Li1+ and one V3+ atom to form FLi5V octahedra that share corners with two OLi4V2 octahedra, corners with four equivalent FLi5V octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.