cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1304132
title: Materials Data on SiSnO3 by Materials Project

description: SnSiO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.42 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.37 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.60 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one Si4+ atom.
DOI: 10.17188/1304133
title: Materials Data on Li8Fe7(PO4)8 (SG:8) 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: 10.17188/1304136
title: Materials Data on Li2NbFe3O8 by Materials Project

description: Li2NbFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.03 Å) and one longer (2.08 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Nb–O bond lengths are 2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted OLiFe3 tetrahedra that share corners with three equivalent OLiFe3 tetrahedra, corners with nine equivalent OLiNbFe2 trigonal pyramids, and edges with three equivalent OLiNbFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Fe3+ atoms to form distorted OLiNbFe2 trigonal pyramids that share corners with three equivalent OLiFe3 tetrahedra, corners with nine equivalent OLiNbFe2 trigonal pyramids, an edgeedge with one OLiFe3 tetrahedra, and edges with two equivalent OLiNbFe2 trigonal pyramids.
DOI: 10.17188/1304137
title: Materials Data on AlPdO3 by Materials Project

description: PdAlO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six O atoms to form PdO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with five PdO6 octahedra. There are a spread of Pd–O bond distances ranging from 2.09–2.15 Å. In the second Pd site, Pd is bonded to six O atoms to form PdO6 octahedra that share corners with eight equivalent AlO4 tetrahedra and edges with three equivalent PdO6 octahedra. There are two shorter (2.03 Å) and four longer (2.23 Å) Pd–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with seven PdO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Al–O bond distances ranging from 1.77–1.84 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Pd and one Al atom to form a mixture of distorted edge and corner-sharing OAlPd3 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to one Pd and two equivalent Al atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Pd and one Al atom.
DOI: 10.17188/1304140
title: Materials Data on Ti3Cu2Sn(PO4)6 by Materials Project

description: Ti3Cu2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Ti–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.37 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.37 Å) Cu–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.07 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1304143
title: Materials Data on Li2VCrO4 (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: 10.17188/1304144
title: Materials Data on VO2 (SG:74) 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: 10.17188/1304145
title: Materials Data on LiFeF3 (SG:62) 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: 10.17188/1304146
title: Materials Data on LiVF5 (SG:62) 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: 10.17188/1304147
title: Materials Data on Li2MnV5O12 by Materials Project

description: Li2V5MnO12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.73 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of V–O bond distances ranging from 1.77–1.85 Å. In the third V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of V–O bond distances ranging from 1.72–1.81 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two V4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnV2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one Mn2+ atom.
DOI: 10.17188/1304149
title: Materials Data on Li4V3CrO8 (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: 10.17188/1304152
title: Materials Data on Li20Co21O40 (SG:82) 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: 10.17188/1304153
title: Materials Data on ScAgO3 by Materials Project

description: ScAgO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sc–O bond distances ranging from 2.06–2.33 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 1.99 Å. In the second Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Ag3+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ag3+ atoms to form a mixture of edge and corner-sharing OSc2Ag2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Ag3+ atom.
DOI: 10.17188/1304155
title: Materials Data on AgAuO3 by Materials Project

description: AuAgO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Au5+ is bonded to six equivalent O2- atoms to form corner-sharing AuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Au–O bond lengths are 2.05 Å. Ag1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ag–O bond lengths are 2.45 Å. O2- is bonded to two equivalent Au5+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OAg2Au2 tetrahedra.
DOI: 10.17188/1304156
title: Materials Data on AgPdO3 by Materials Project

description: PdAgO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.47 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pd4+ and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag2+ and one O2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pd4+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1304157
title: Materials Data on CeAlO3 by Materials Project

description: CeAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.45–3.01 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There is four shorter (1.91 Å) and two longer (1.93 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1304158
title: Materials Data on AgRuO3 by Materials Project

description: RuAgO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ru5+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ru–O bond lengths are 1.95 Å. Ag1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ag–O bond lengths are 2.56 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ru5+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1304159
title: Materials Data on LiTi2O4 by Materials Project

description: LiTi2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.78 Å) and three longer (1.98 Å) Li–O bond length. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four LiO4 tetrahedra, edges with five TiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.50+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.
DOI: 10.17188/1304165
title: Materials Data on AlCuO3 by Materials Project

description: CuAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ 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) Cu–O bond length. Al3+ is bonded to five O2- atoms to form corner-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1304166
title: Materials Data on Ti3Cu2Sb(PO4)6 by Materials Project

description: Ti3Cu2Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.97 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.38 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.39 Å) Cu–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+1.50+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1304167
title: Materials Data on V3NiO8 (SG:8) 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: 10.17188/1304168
title: Materials Data on LiFeF3 (SG:148) 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