cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318290
title: Materials Data on Zn(FeO2)4 by Materials Project

description: Zn(FeO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Fe–O bond lengths are 2.06 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent FeO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Zn–O bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Zn atom. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.
DOI: 10.17188/1318291
title: Materials Data on Mg(FeO2)4 by Materials Project

description: Mg(FeO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent FeO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Mg–O bond lengths are 2.15 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 edges with two equivalent MgO6 octahedra and edges with six FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Fe–O bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.
DOI: 10.17188/1318292
title: Materials Data on CaV4O8 by Materials Project

description: CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318293
title: Materials Data on Ba2AlCo3O8 (SG:123) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318294
title: Materials Data on Ca(CoO2)4 by Materials Project

description: Ca(CoO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.39 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.87 Å) and four longer (1.90 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Co+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.
DOI: 10.17188/1318295
title: Materials Data on Ca(NiO2)4 (SG:166) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318296
title: Materials Data on Ca(FeO2)4 by Materials Project

description: Ca(FeO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent O atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to one Ca and three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.
DOI: 10.17188/1318297
title: Materials Data on Y(NiO2)2 by Materials Project

description: Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.13 Å) and three longer (2.15 Å) Y–O bond lengths. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) Ni–O bond lengths. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 trigonal pyramids.
DOI: 10.17188/1318298
title: Materials Data on Mn2AlO4 (SG:166) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318299
title: Materials Data on Mn3Nb2ZnO9 (SG:158) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318300
title: Materials Data on SnO2 by Materials Project

description: SnO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnO2 sheets oriented in the (0, 0, 1) direction. Sn4+ is bonded to six equivalent O2- atoms to form edge-sharing SnO6 octahedra. All Sn–O bond lengths are 2.13 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1318301
title: Materials Data on TiAlO3 by Materials Project

description: AlTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one aluminum molecule and one TiO3 framework. In the TiO3 framework, Ti3+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.93 Å. O2- is bonded in a linear geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1318302
title: Materials Data on YCuO3 by Materials Project

description: YCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Y–O bond lengths are 2.67 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1318303
title: Materials Data on AlCuO2 (SG:194) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1318304
title: Materials Data on CaLa2MoO6 by Materials Project

description: CaLa2MoO6 is Ilmenite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–O bond lengths are 2.31 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.36 Å) and three longer (2.70 Å) La–O bond lengths. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Mo–O bond lengths are 2.08 Å. O2- is bonded to one Ca2+, two equivalent La3+, and one Mo4+ atom to form a mixture of distorted corner and edge-sharing OCaLa2Mo trigonal pyramids.
DOI: 10.17188/1318305
title: Materials Data on YVO3 by Materials Project

description: YVO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.78 Å) Y–O bond lengths. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (2.00 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent V3+ atoms.
DOI: 10.17188/1318306
title: Materials Data on YCoO3 by Materials Project

description: YCoO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.66 Å) and eight longer (2.69 Å) Y–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (1.92 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Co3+ atoms.
DOI: 10.17188/1318307
title: Materials Data on La2MgVO6 by Materials Project

description: MgLa2VO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Mg–O bond lengths are 2.06 Å. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All V–O bond lengths are 1.96 Å. O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one V4+ atom.
DOI: 10.17188/1318308
title: Materials Data on Ca(TiS2)4 by Materials Project

description: Ca(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.42 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.47 Å) and four longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1318309
title: Materials Data on Ca(VS2)4 by Materials Project

description: Ca(VS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ca–S bond lengths are 2.65 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–S bond lengths are 2.37 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.43 Å) and four longer (2.45 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318310
title: Materials Data on Ca(MnS2)4 by Materials Project

description: Ca(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mn–S bond lengths are 2.31 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.50+ atoms.
DOI: 10.17188/1318311
title: Materials Data on Zn(FeS2)4 by Materials Project

description: Zn(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Fe–S bond lengths are 2.36 Å. Zn2+ is bonded to six equivalent S+1.50- atoms to form distorted ZnS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.56 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Zn2+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.
DOI: 10.17188/1318312
title: Materials Data on Ca(TiS2)4 by Materials Project

description: Ca(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ti–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.
DOI: 10.17188/1318313
title: Materials Data on Zn(CrS2)4 by Materials Project

description: Zn(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.41 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.
DOI: 10.17188/1318314
title: Materials Data on Ca(TiS2)2 by Materials Project

description: Ca(TiS2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.62 Å) and one longer (2.63 Å) Ca–S bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. In the second Ti3+ site, Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+ and three Ti3+ atoms to form a mixture of distorted edge and corner-sharing SCaTi3 tetrahedra. In the second S2- site, S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SCaTi3 tetrahedra.
DOI: 10.17188/1318315
title: Materials Data on V2S5 by Materials Project

description: V2S5 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one V2S5 sheet oriented in the (0, 1, 0) direction. V5+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.02–2.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one V5+ atom. In the second S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms.