cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319007
title: Materials Data on TiAlO3 by Materials Project

description: AlTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.10 Å) Ti–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to one Ti3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OTiAl3 tetrahedra.
DOI: 10.17188/1319008
title: Materials Data on YSnO3 by Materials Project

description: YSnO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent SnO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.36 Å. Sn3+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent SnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.14 Å) and two longer (2.20 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Sn3+ atom to form a mixture of edge and corner-sharing OY3Sn tetrahedra.
DOI: 10.17188/1319009
title: Materials Data on AlBiO3 by Materials Project

description: BiAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Al3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Al–O bond lengths are 2.25 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are three shorter (2.10 Å) and two longer (2.42 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three equivalent Al3+ and one Bi3+ atom to form a mixture of corner and edge-sharing OAl3Bi tetrahedra.
DOI: 10.17188/1319010
title: Materials Data on AlVF5 (SG:71) 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: 10.17188/1319011
title: Materials Data on SnF4 (SG:15) 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: 10.17188/1319012
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two WO3 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom.
DOI: 10.17188/1319013
title: Materials Data on Mn2Al2O7 (SG:227) 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: 10.17188/1319014
title: Materials Data on YTiO3 by Materials Project

description: YTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.28 Å. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.99 Å) and three longer (2.03 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ti3+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra.
DOI: 10.17188/1319015
title: Materials Data on AlCrO3 by Materials Project

description: CrAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr3+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.04 Å) Cr–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CrO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to one Cr3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl3Cr tetrahedra.
DOI: 10.17188/1319016
title: Materials Data on AlVO3 by Materials Project

description: AlVO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.83 Å) and two longer (2.10 Å) V–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent VO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent V3+ atoms. In the second O2- site, O2- is bonded to one V3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3V tetrahedra.
DOI: 10.17188/1319017
title: Materials Data on CrO3 by Materials Project

description: CrO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two CrO3 sheets oriented in the (0, 0, 1) direction. Cr6+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Cr6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1319018
title: Materials Data on Zn2Sb3O8 by Materials Project

description: Zn2Sb3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with nine SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent SbO6 octahedra. There are four shorter (2.27 Å) and two longer (2.39 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.22 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Sb atoms. In the second O site, O is bonded to one Zn and three Sb atoms to form a mixture of distorted corner and edge-sharing OZnSb3 trigonal pyramids. In the third O site, O is bonded in a distorted trigonal planar geometry to one Zn and two Sb atoms.
DOI: 10.17188/1319019
title: Materials Data on AlMoO3 by Materials Project

description: MoAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three shorter (1.88 Å) and two longer (2.21 Å) Mo–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent MoO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to one Mo3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl3Mo tetrahedra.
DOI: 10.17188/1319020
title: Materials Data on Zn2Sn3O8 by Materials Project

description: Zn2Sn3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.24 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.12 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Zn2+ and two Sn4+ atoms to form a mixture of distorted corner and edge-sharing OZn2Sn2 trigonal pyramids.
DOI: 10.17188/1319021
title: Materials Data on Mg3Sb2O7 by Materials Project

description: Mg3Sb2O7 is Hausmannite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with eight equivalent SbO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 66–82°. There are a spread of Mg–O bond distances ranging from 2.04–2.06 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.73 Å. Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five equivalent SbO6 octahedra and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Sb–O bond distances ranging from 2.06–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Sb4+ atom to form distorted OMg3Sb tetrahedra that share corners with seven OMg3Sb tetrahedra and edges with two equivalent OMg2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two equivalent Sb4+ atoms. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb4+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with four OMg2Sb2 tetrahedra and edges with two equivalent OMg3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Sb4+ atoms.
DOI: 10.17188/1319022
title: Materials Data on Zn2Co3O8 by Materials Project

description: Co3Zn2O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There is four shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co4+ and one Zn2+ atom. In the third O2- site, O2- is bonded to two Co4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Co2 tetrahedra.
DOI: 10.17188/1319023
title: Materials Data on Zn2Cr3O8 by Materials Project

description: Cr3Zn2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is four shorter (1.93 Å) and two longer (1.99 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.01 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Cr4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319024
title: Materials Data on YNi3Se2ClO8 (SG:59) 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: 10.17188/1319025
title: Materials Data on MgCrF5 by Materials Project

description: MgCrF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Mg–F bond distances ranging from 1.93–2.48 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MgF7 pentagonal bipyramids, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–F bond distances ranging from 1.92–1.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Cr3+ atom.
DOI: 10.17188/1319026
title: Materials Data on ZnFeSiO5 (SG:15) 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: 10.17188/1319027
title: Materials Data on Ca2Fe3O8 (SG:12) 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: 10.17188/1319028
title: Materials Data on AlNiO3 by Materials Project

description: NiAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.80 Å) and two longer (1.90 Å) Ni–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent NiO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to one Ni3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Ni tetrahedra.
DOI: 10.17188/1319029
title: Materials Data on Y2Cr2O7 by Materials Project

description: Y3Cr4O12YO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one yttrium;dihydrate molecule and one Y3Cr4O12 framework. In the Y3Cr4O12 framework, there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.49 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 1.59 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.02–2.52 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.97 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.58 Å) and two longer (2.35 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded in a linear geometry to four O2- atoms. There is two shorter (1.29 Å) and two longer (2.26 Å) Cr–O bond length. In the fourth Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.11–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Cr4+ atom.
DOI: 10.17188/1319030
title: Materials Data on Y2Co2O7 by Materials Project

description: Y2Co2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six YO8 hexagonal bipyramids and edges with six CoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.14–2.46 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six YO8 hexagonal bipyramids and edges with six CoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.46 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six YO8 hexagonal bipyramids and edges with six CoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.45 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.91 Å) and two longer (1.93 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.91 Å) and two longer (1.93 Å) Co–O bond length. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.91 Å) and two longer (1.93 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Co4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Co4+ atoms.
DOI: 10.17188/1319032
title: Materials Data on Mg(VS2)2 by Materials Project

description: Mg(VS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. All Mg–S bond lengths are 2.43 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent VS6 octahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) V–S bond lengths. S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three equivalent V3+ atoms.