cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666872
title: Materials Data on SrLiAlF6 by Materials Project

description: LiSrAlF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. Sr2+ is bonded to six F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Sr–F bond distances ranging from 2.45–2.47 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom.
DOI: 10.17188/1666874
title: Materials Data on Nb2Zn(PbO3)3 by Materials Project

description: Nb2Zn(PbO3)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Nb–O bond distances ranging from 1.87–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Zn–O bond distances ranging from 2.03–2.48 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.10 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Zn2+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one Zn2+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+, one Zn2+, and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Zn2+, and two Pb2+ atoms.
DOI: 10.17188/1666875
title: Materials Data on LiMg(AlH4)3 by Materials Project

description: LiMg(AlH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.92–2.10 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 1.89–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Al–H bond distances ranging from 1.61–1.65 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the eleventh H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the twelfth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom.
DOI: 10.17188/1666876
title: Materials Data on Hg4SbO6 by Materials Project

description: Hg4SbO6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Hg4SbO6 ribbon oriented in the (1, 1, 1) direction. there are four inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.77 Å) Hg–O bond lengths. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Hg–O bond lengths. In the third Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.14 Å) Hg–O bond lengths. In the fourth Hg+1.75+ site, Hg+1.75+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (1.88 Å) and one longer (2.77 Å) Hg–O bond lengths. Sb5+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.68–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.75+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two Hg+1.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two Hg+1.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.75+ and one Sb5+ atom.
DOI: 10.17188/1666877
title: Materials Data on LiNiPO4 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: 10.17188/1666878
title: Materials Data on Na3HoSi2O7 by Materials Project

description: Na3HoSi2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.58 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent NaO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and faces with two equivalent HoO6 octahedra. All Na–O bond lengths are 2.53 Å. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one HoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one HoO6 pentagonal pyramid, corners with two equivalent NaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one HoO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six equivalent NaO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Ho–O bond lengths are 2.29 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, edges with three equivalent NaO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.24 Å) and three longer (2.27 Å) Ho–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one HoO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ho3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ho3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ho3+, and one Si4+ atom.
DOI: 10.17188/1666879
title: Materials Data on KLaNb2O7 by Materials Project

description: KLaNb2O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (3.01 Å) K–O bond lengths. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.69–2.79 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.33 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to four equivalent La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1666880
title: Materials Data on Ge3(SbTe3)2 by Materials Project

description: Ge3Sb2Te6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four equivalent GeTe6 octahedra, edges with five GeTe6 octahedra, and edges with five equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ge–Te bond distances ranging from 2.92–3.09 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ge–Te bond distances ranging from 2.97–3.05 Å. Sb is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with two equivalent SbTe6 octahedra, and edges with seven GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–Te bond distances ranging from 3.01–3.09 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ge4+ and one Sb atom to form TeGe4Sb square pyramids that share corners with five TeGe4Sb square pyramids, edges with three equivalent TeGe4Sb2 octahedra, and edges with five TeGe4Sb square pyramids. In the second Te2- site, Te2- is bonded to four Ge4+ and two equivalent Sb atoms to form TeGe4Sb2 octahedra that share corners with two equivalent TeGe4Sb2 octahedra, corners with four equivalent TeGe2Sb3 square pyramids, and edges with ten TeGe4Sb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to two Ge4+ and three equivalent Sb atoms to form TeGe2Sb3 square pyramids that share corners with two equivalent TeGe4Sb2 octahedra, corners with five TeGe4Sb square pyramids, edges with two equivalent TeGe4Sb2 octahedra, and edges with five TeGe4Sb square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Te2- site, Te2- is bonded in a square co-planar geometry to two equivalent Ge4+ and two equivalent Sb atoms.
DOI: 10.17188/1666881
title: Materials Data on Li5VO3F2 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: 10.17188/1666882
title: Materials Data on Na5Mn2P2(CO7)2 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: 10.17188/1666883
title: Materials Data on Zn(BiO2)2 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: 10.17188/1666884
title: Materials Data on Rb2MoSeO6 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: 10.17188/1666885
title: Materials Data on HoHSO5 by Materials Project

description: HoHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.74 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ho3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Ho3+ and one H1+ atom.
DOI: 10.17188/1666886
title: Materials Data on Li6V3P8O29 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: 10.17188/1666888
title: Materials Data on YHoMg2 by Materials Project

description: Mg2HoY is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Y atoms. All Mg–Ho bond lengths are 3.29 Å. All Mg–Y bond lengths are 3.29 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Y is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1666889
title: Materials Data on MnTeMoO6 by Materials Project

description: MnTeMoO6 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one MnTeMoO6 sheet oriented in the (0, 0, 1) direction. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.89 Å) Mo–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.69 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.69 Å) Mn–O bond lengths. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mo6+, two Mn2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one Te4+ atom.
DOI: 10.17188/1666890
title: Materials Data on V2ZnCuO7 by Materials Project

description: ZnCuV2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.79 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.22 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom.