cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300115
title: Materials Data on Li2SnBO4 by Materials Project

description: Li2BSnO4 crystallizes in the monoclinic P2_1/c 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 distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one SnO4 trigonal pyramid, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.36 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids, corners with four equivalent SnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. Sn3+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, corners with two equivalent SnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.01–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sn3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Sn3+ atoms.
DOI: 10.17188/1300118
title: Materials Data on LiCr(CO3)2 by Materials Project

description: LiCr(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.21 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Cr3+, and one C4+ atom.
DOI: 10.17188/1300119
title: Materials Data on LiVGaO4 by Materials Project

description: LiVGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent VO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.00 Å) and two longer (2.03 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent GaO6 octahedra. There is four shorter (1.96 Å) and two longer (2.00 Å) V–O bond length. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent VO6 octahedra. There are four shorter (1.99 Å) and two longer (2.09 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one V4+, and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OLiVGa2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OLiV2Ga trigonal pyramids.
DOI: 10.17188/1300122
title: Materials Data on V3(PO4)2 by Materials Project

description: V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.74 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form VO5 square pyramids that share a cornercorner with one VO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.07–2.25 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent VO5 square pyramids. There are a spread of V–O bond distances ranging from 2.09–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO5 square pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom.
DOI: 10.17188/1300123
title: Materials Data on Li2Al2FeO6 (SG:5) 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: 10.17188/1300124
title: Materials Data on Ba3Sn2O7 by Materials Project

description: Ba3Sn2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with five equivalent SnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are one shorter (2.08 Å) and five longer (2.10 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Sn4+ atom.
DOI: 10.17188/1300125
title: Materials Data on La2Cd2O5 by Materials Project

description: La2Cd2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Cd–O bond distances ranging from 2.30–2.44 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent CdO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cd–O bond distances ranging from 2.20–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Cd2+ atoms to form distorted corner-sharing OLa2Cd2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Cd2+ atoms to form corner-sharing OLa2Cd2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1300127
title: Materials Data on VCrO3 by Materials Project

description: V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.83–2.45 Å. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.07 Å. In the fourth V3+ site, V3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the second Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the third Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one V3+ and three Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom.
DOI: 10.17188/1300133
title: Materials Data on VCrO3 by Materials Project

description: V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–2.47 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the fourth V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.07 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the second Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. In the third Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.82–2.47 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.71–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms.
DOI: 10.17188/1300135
title: Materials Data on V(SbO3)4 by Materials Project

description: V(SbO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three SbO6 octahedra, edges with three SbO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of V–O bond distances ranging from 1.82–2.08 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of Sb–O bond distances ranging from 1.93–2.23 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Sb–O bond distances ranging from 1.93–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one VO6 octahedra, corners with six SbO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Sb–O bond distances ranging from 1.93–2.20 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one V4+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one V4+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to one V4+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms.
DOI: 10.17188/1300136
title: Materials Data on V5Cr(PO4)6 by Materials Project

description: V5Cr(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. All V–O bond lengths are 2.17 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) V–O bond length. In the third V+3.20+ site, V+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) V–O bond lengths. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) V–O bond lengths. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.04 Å) V–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.04 Å) Cr–O bond length. 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 CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.20+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.20+ and one P5+ atom.
DOI: 10.17188/1300141
title: Materials Data on Li5Fe2P2(CO7)2 (SG:1) 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: 10.17188/1300142
title: Materials Data on Mn3SnO8 by Materials Project

description: Mn3SnO8 is trigonal omega-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent SnO6 octahedra and edges with four equivalent MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. Sn4+ is bonded to six equivalent O2- atoms to form distorted SnO6 octahedra that share edges with six equivalent MnO6 octahedra. All Sn–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn4+ atoms.
DOI: 10.17188/1300143
title: Materials Data on LiMn5O8 by Materials Project

description: LiMn5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.15 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.02 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 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 Li1+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to four Mn3+ atoms to form distorted corner-sharing OMn4 trigonal pyramids.
DOI: 10.17188/1300144
title: Materials Data on Li2VBO4 (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