cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278078
title: Materials Data on TlAg(CN)2 by Materials Project

description: AgTl(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.09 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two C2+ and one N3- atom. Both Ag–C bond lengths are 2.08 Å. The Ag–N bond length is 3.10 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.08 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.91–3.50 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Tl–N bond distances ranging from 2.82–3.08 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Ag1+, two Tl1+, and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom.
DOI: 10.17188/1278079
title: Materials Data on NdOsO4 by Materials Project

description: NdOsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.79 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.51 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.92–2.05 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Os–O bond distances ranging from 1.90–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Os5+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of edge and corner-sharing ONd3Os tetrahedra. In the third O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os tetrahedra. In the fourth O2- site, O2- is bonded to three Nd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing ONd3Os trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Os5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Os5+ atoms.
DOI: 10.17188/1278080
title: Materials Data on Cs3Sb2N3(O3F2)3 by Materials Project

description: Cs3Sb2N3(O3F2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to seven O2- and five F1- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.69 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.37 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent O2- and six F1- atoms to form distorted edge-sharing CsO2F6 hexagonal bipyramids. Both Cs–O bond lengths are 3.29 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.25 Å. Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. All Sb–F bond lengths are 1.99 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Sb3+ atom.
DOI: 10.17188/1278081
title: Materials Data on TaNi2TeSe by Materials Project

description: TaNi2TeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TaNi2TeSe sheets oriented in the (0, 0, 1) direction. Ta is bonded in a 2-coordinate geometry to eight Ni, one Te, and two equivalent Se atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.74 Å. The Ta–Te bond length is 3.01 Å. Both Ta–Se bond lengths are 2.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. There are one shorter (2.43 Å) and one longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.39 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to four equivalent Ta, two equivalent Ni, two equivalent Te, and one Se atom. Both Ni–Te bond lengths are 2.56 Å. The Ni–Se bond length is 2.38 Å. Te is bonded in a 4-coordinate geometry to one Ta and four Ni atoms. Se is bonded in a 4-coordinate geometry to two equivalent Ta and two Ni atoms.
DOI: 10.17188/1278082
title: Materials Data on BAs5(Pb3O10)2 by Materials Project

description: BAs5(Pb3O10)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.95 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom.
DOI: 10.17188/1278083
title: Materials Data on P(CN)3 by Materials Project

description: (CN)3P crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of forty-eight hydrogen cyanide molecules and sixteen phosphine molecules.
DOI: 10.17188/1278085
title: Materials Data on ThInAu2 by Materials Project

description: ThAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Th–Au bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent In atoms. All Au–In bond lengths are 3.11 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1278087
title: Materials Data on La2GeS5 by Materials Project

description: La2GeS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.35 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.19 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.28 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four La3+ atoms to form a mixture of distorted corner and edge-sharing SLa4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom.
DOI: 10.17188/1278089
title: Materials Data on Mo4O11 (SG:33) 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: 10.17188/1278090
title: Materials Data on Ba2DyCu3O7 by Materials Project

description: DyBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.05 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Dy–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.28 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.96 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1278091
title: Materials Data on Ba5Pb3 by Materials Project

description: Ba5Pb3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Pb atoms to form a mixture of distorted face, edge, and corner-sharing BaPb5 trigonal bipyramids. There are a spread of Ba–Pb bond distances ranging from 3.65–3.88 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to four equivalent Pb atoms. All Ba–Pb bond lengths are 3.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Ba and one Pb atom. The Pb–Pb bond length is 3.11 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight equivalent Ba atoms.
DOI: 10.17188/1278092
title: Materials Data on CeCd2 by Materials Project

description: CeCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce is bonded to two equivalent Ce and six equivalent Cd atoms to form CeCe2Cd6 hexagonal bipyramids that share corners with two equivalent CeCe2Cd6 hexagonal bipyramids, corners with six equivalent CdCe3Cd5 hexagonal bipyramids, edges with six equivalent CeCe2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdCe3Cd5 hexagonal bipyramids. Both Ce–Ce bond lengths are 3.09 Å. All Ce–Cd bond lengths are 3.24 Å. Cd is bonded to three equivalent Ce and five equivalent Cd atoms to form distorted CdCe3Cd5 hexagonal bipyramids that share corners with three equivalent CeCe2Cd6 hexagonal bipyramids, corners with five equivalent CdCe3Cd5 hexagonal bipyramids, edges with nine equivalent CeCe2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdCe3Cd5 hexagonal bipyramids. There are two shorter (3.09 Å) and three longer (3.25 Å) Cd–Cd bond lengths.
DOI: 10.17188/1278093
title: Materials Data on Ba2TmCu3O7 by Materials Project

description: TmBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.04 Å. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.40 Å) Tm–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.35 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tm3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms.
DOI: 10.17188/1278094
title: Materials Data on Ba2ErCu3O7 by Materials Project

description: ErBa2Cu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.41 Å) Er–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.30 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1278095
title: Materials Data on K3V3(BiO6)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: 10.17188/1278096
title: Materials Data on ReOF4 by Materials Project

description: ReOF4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ReOF4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.88–2.36 Å. In the second Re6+ site, Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.88–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Re6+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Re6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.
DOI: 10.17188/1278098
title: Materials Data on CuSb(MoO4)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: 10.17188/1278099
title: Materials Data on MnAs2S4(NF6)4 (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: 10.17188/1278100
title: Materials Data on V(SeO3)2 by Materials Project

description: V(SeO3)2 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.69–2.28 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.88 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent V4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent V4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Se4+ atom.
DOI: 10.17188/1278101
title: Materials Data on VSb2O5 by Materials Project

description: VOSb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. Sb3+ 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 2.03–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.