cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288292
title: Materials Data on Ba2V3P6HO22 by Materials Project

description: Ba2V3P6HO22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.04 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.96–2.11 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom.
DOI: 10.17188/1288293
title: Materials Data on Cr2Hg2H2O9 by Materials Project

description: Cr2Hg2H2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.74 Å. Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.80 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Hg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom.
DOI: 10.17188/1288294
title: Materials Data on Mg2MnH24(ClO2)6 by Materials Project

description: (Mg(H2O)6)2MnCl6 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of two hexachloromanganese molecules and four magnesium;hexahydrate molecules.
DOI: 10.17188/1288297
title: Materials Data on Ca2Mn2Si4H6O17 by Materials Project

description: Ca2Mn2Si4H6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.82 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 1.61–1.67 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Mn4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms.
DOI: 10.17188/1288304
title: Materials Data on Rb2Se3 by Materials Project

description: Rb2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.65 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.88 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Rb and one Se atom to form a mixture of distorted corner, edge, and face-sharing SeRb6Se pentagonal bipyramids. The Se–Se bond length is 2.42 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Rb and two equivalent Se atoms.
DOI: 10.17188/1288305
title: Materials Data on MoH6NO3F2 by Materials Project

description: MoH2O3F2NH4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MoH2O3F2 ribbons oriented in the (0, 0, 1) direction. In each MoH2O3F2 ribbon, Mo5+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.33 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Mo–F bond lengths. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo5+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Mo5+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mo5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom.
DOI: 10.17188/1288306
title: Materials Data on MnCuH10Se2(ClO5)2 by Materials Project

description: MnCuH10Se2(O5Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn7+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Mn–O bond distances ranging from 2.22–2.31 Å. Both Mn–Cl bond lengths are 2.58 Å. Cu1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.96 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.91 Å. There are six 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 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one H1+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. Cl1- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one Cu1+ atom.
DOI: 10.17188/1288308
title: Materials Data on ZnCrH28C6N12Cl5O8 by Materials Project

description: (CrC6H24(N2O)6)2(ZnCl4)2(H2O)4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two chromium;diaminomethylideneoxidanium molecules, two hydrochloric acid molecules, four water molecules, and two ZnCl4 clusters. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.35 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1288309
title: Materials Data on NaFe3P2(H4O7)2 by Materials Project

description: NaFe3P2(H4O7)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.03 Å) and four longer (2.05 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 fourth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom.
DOI: 10.17188/1288310
title: Materials Data on CrCo3H24C6(N10O11)3 by Materials Project

description: (CrC6H24(N2O)6)2(Co(N3O4)2)6(O2)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six chromium;diaminomethylideneoxidanium molecules, eighteen water molecules, and eighteen Co(N3O4)2 clusters. In each Co(N3O4)2 cluster, Co is bonded in an octahedral geometry to six N atoms. There are a spread of Co–N bond distances ranging from 1.72–2.07 Å. There are six inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one Co atom. In the second N site, N is bonded in a single-bond geometry to one Co atom. In the third N site, N is bonded in a trigonal planar geometry to one Co and two O atoms. Both N–O bond lengths are 1.24 Å. In the fourth N site, N is bonded in a trigonal planar geometry to one Co and two O atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the fifth N site, N is bonded in a trigonal planar geometry to one Co and two O atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) N–O bond length. In the sixth N site, N is bonded in a trigonal planar geometry to one Co and two O atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) N–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1288316
title: Materials Data on VH12N3O5F2 by Materials Project

description: VN2H8O5F2NH4 is Iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four VN2H8O5F2 clusters. In each VN2H8O5F2 cluster, V5+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.64–1.95 Å. There are one shorter (1.98 Å) and one longer (2.36 Å) V–F bond lengths. There are two inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a tetrahedral geometry to four H1+ atoms. There is one shorter (1.03 Å) and three longer (1.05 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- and one O2- atom. The H–O bond length is 1.77 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- and one O2- atom. The H–O bond length is 1.77 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.46 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one V5+ atom.
DOI: 10.17188/1288317
title: Materials Data on CoH15N7ClO5 by Materials Project

description: CoH5(N2O)2(NH)2(H2)2HNO2H2OHCl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrazine molecules; four hydrochloric acid molecules; eight hydrogen molecules; four hydroxylamine, n-hydroxy- molecules; four water molecules; and four CoH5(N2O)2 clusters. In each CoH5(N2O)2 cluster, Co3+ is bonded in a rectangular see-saw-like geometry to four N1- atoms. There are a spread of Co–N bond distances ranging from 1.75–2.02 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N1- site, N1- is bonded in a distorted trigonal planar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N1- site, N1- is bonded in a bent 150 degrees geometry to one Co3+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1288318
title: Materials Data on Mn9Al2Si8(HO4)8 (SG: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: 10.17188/1288319
title: Materials Data on V2P2H4O11 by Materials Project

description: V2P2H4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the second 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 1.65–2.24 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 two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.