cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321069
title: Materials Data on Bi2O5 by Materials Project

description: Bi2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Bi–O bond distances ranging from 2.06–2.24 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Bi–O bond distances ranging from 2.06–2.24 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Bi–O bond distances ranging from 2.06–2.24 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Bi–O bond distances ranging from 2.06–2.24 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Bi5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Bi5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Bi5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Bi5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Bi5+ atoms.
DOI: 10.17188/1321070
title: Materials Data on Si2MoO7 (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: 10.17188/1321071
title: Materials Data on Ca3Si4(NiO7)2 (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: 10.17188/1321072
title: Materials Data on MgSn3(P2O7)2 (SG:14) 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: 10.17188/1321073
title: Materials Data on Ca3Co2(Si2O7)2 (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: 10.17188/1321074
title: Materials Data on MgTiO2 by Materials Project

description: MgTiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 2.02–2.26 Å. In the second Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ti2+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four equivalent OMg2Ti3 square pyramids, corners with four equivalent OMg3Ti2 trigonal bipyramids, corners with two equivalent OMgTi3 trigonal pyramids, and an edgeedge with one OMg3Ti2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Ti2+ atoms to form OMg2Ti3 square pyramids that share corners with four equivalent OMgTi3 trigonal pyramids, edges with two equivalent OMg2Ti3 square pyramids, and edges with two equivalent OMg3Ti2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form distorted OMg3Ti2 trigonal bipyramids that share corners with four equivalent OMgTi3 trigonal pyramids, edges with two equivalent OMg2Ti3 square pyramids, edges with two equivalent OMg3Ti2 trigonal bipyramids, and an edgeedge with one OMgTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1321075
title: Materials Data on Zn3Cr2(GeO4)3 by Materials Project

description: Cr2Zn3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Cr–O bond lengths are 2.00 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to one Cr3+, two equivalent Zn2+, and one Ge4+ atom.
DOI: 10.17188/1321076
title: Materials Data on Mg3Cr2(Si2O7)2 (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: 10.17188/1321077
title: Materials Data on ZnSb2O5 by Materials Project

description: ZnSb2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.35 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–1.94 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share corners with three SbO5 trigonal bipyramids and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.88–2.07 Å. In the second Sb4+ site, Sb4+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with two equivalent SbO5 trigonal bipyramids and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.92–2.51 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.44 Å. In the fourth Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.89–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sb4+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom.
DOI: 10.17188/1321078
title: Materials Data on YMn2O4 by Materials Project

description: YMn2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.45 Å) Y–O bond lengths. Mn+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Mn–O bond length. O2- is bonded to two equivalent Y3+ and two equivalent Mn+2.50+ atoms to form a mixture of distorted corner and edge-sharing OY2Mn2 tetrahedra.
DOI: 10.17188/1321079
title: Materials Data on AlCr2O4 by Materials Project

description: Cr2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cr–O bond length. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.00 Å) Cr–O bond length. Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Al–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cr+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cr+2.50+ and one Al3+ atom.
DOI: 10.17188/1321080
title: Materials Data on Al(CoO2)2 by Materials Project

description: Co2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Co–O bond length. Al3+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co+2.50+ and one Al3+ atom.
DOI: 10.17188/1321081
title: Materials Data on YV2O4 by Materials Project

description: YV2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.45 Å) Y–O bond lengths. V+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) V–O bond lengths. O2- is bonded to two equivalent Y3+ and two equivalent V+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2V2 tetrahedra.
DOI: 10.17188/1321082
title: Materials Data on Mo2O5 (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: 10.17188/1321083
title: Materials Data on YCr2O4 by Materials Project

description: YCr2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.45 Å) Y–O bond lengths. Cr+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cr–O bond length. O2- is bonded to two equivalent Y3+ and two equivalent Cr+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Cr2 tetrahedra.
DOI: 10.17188/1321084
title: Materials Data on Mg(CuO2)2 by Materials Project

description: MgCu2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 1.98 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.01 Å. O2- is bonded to one Mg2+ and three equivalent Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMgCu3 trigonal pyramids.
DOI: 10.17188/1321085
title: Materials Data on Y(CoO2)2 by Materials Project

description: Y(CoO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Co–O bond length. In the second Co+2.50+ site, Co+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 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 to two equivalent Y3+ and two Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Co2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Co2 tetrahedra.
DOI: 10.17188/1321086
title: Materials Data on Y(FeO2)2 by Materials Project

description: YFe2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Fe–O bond length. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.03 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra.
DOI: 10.17188/1321087
title: Materials Data on Y(NiO2)2 by Materials Project

description: Y(NiO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.41 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.88 Å) Ni–O bond length. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Ni2 tetrahedra.
DOI: 10.17188/1321090
title: Materials Data on Mg3V2(Si2O7)2 (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: 10.17188/1321091
title: Materials Data on Al(NiO2)2 by Materials Project

description: Ni2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Ni–O bond length. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.88 Å) Ni–O bond length. Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Al–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+2.50+ and one Al3+ atom.
DOI: 10.17188/1321092
title: Materials Data on MgSb2O5 by Materials Project

description: MgSb2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgSb2O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first 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 2.00–2.72 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 2.00–2.61 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ 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 1.97–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.40 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.86–2.30 Å. In the fourth Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.87–2.31 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Sb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Sb4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sb4+ atom.
DOI: 10.17188/1321093
title: Materials Data on V2Zn3(Si2O7)2 (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: 10.17188/1321094
title: Materials Data on Mg(AgO2)2 by Materials Project

description: Mg(AgO2)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 O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–O bond lengths are 2.02 Å. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent AgO6 octahedra. There are four shorter (2.22 Å) and two longer (2.23 Å) Ag–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ag3+ atoms.
DOI: 10.17188/1321095
title: Materials Data on Al(FeO2)2 (SG:88) 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: 10.17188/1321096
title: Materials Data on Al(WO2)2 (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: 10.17188/1321097
title: Materials Data on Mn2AlO4 (SG:88) 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: 10.17188/1321098
title: Materials Data on AlV2O4 by Materials Project

description: AlV2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) V–O bond lengths. Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Al–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V+2.50+ and one Al3+ atom.