cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287794
title: Materials Data on RbNa3Mo2H18O17 by Materials Project

description: RbNa3Mo2H18O17 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two RbNa3Mo2H18O17 sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent MoO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.78 Å) and three longer (1.81 Å) Mo–O bond length. There are three 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 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1287796
title: Materials Data on CaMg2H24(ClO2)6 by Materials Project

description: (Mg(HCl)2)2Ca(ClO)2(H2)8(H2O2)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one calciumhypochlorite molecule, eight hydrogen molecules, two trioxidane molecules, four water molecules, and one Mg(HCl)2 cluster. In the Mg(HCl)2 cluster, Mg2+ is bonded in a 5-coordinate geometry to two H1+ and three Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.28 Å) Mg–H bond lengths. There are a spread of Mg–Cl bond distances ranging from 2.27–2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Mg2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mg2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1287797
title: Materials Data on Sm2SnS5 by Materials Project

description: Sm2SnS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.02 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are four shorter (2.59 Å) and two longer (2.62 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sm3+ and two equivalent Sn4+ atoms to form distorted SSm2Sn2 trigonal pyramids that share corners with four equivalent SSm4Sn trigonal bipyramids, corners with six equivalent SSm2Sn2 trigonal pyramids, edges with four equivalent SSm4Sn trigonal bipyramids, and an edgeedge with one SSm2Sn2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Sm3+ and one Sn4+ atom to form distorted SSm4Sn trigonal bipyramids that share corners with five equivalent SSm4Sn trigonal bipyramids, corners with four equivalent SSm2Sn2 trigonal pyramids, edges with four equivalent SSm4Sn trigonal bipyramids, and edges with four equivalent SSm2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Sm3+ atoms.
DOI: 10.17188/1287798
title: Materials Data on KVPHO6 by Materials Project

description: KVPHO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.99 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one P5+ atom.
DOI: 10.17188/1287800
title: Materials Data on CrH10C2(NO4)2 by Materials Project

description: CrC2H4O7NH2H2NH2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; four hydroxylamine molecules; and two CrC2H4O7 ribbons oriented in the (0, 0, 1) direction. In each CrC2H4O7 ribbon, Cr4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.44 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.48 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 1.00 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. 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 (1.67 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 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cr4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr4+, one C4+, and one H1+ atom.
DOI: 10.17188/1287801
title: Materials Data on CrH17N4Cl2O3 by Materials Project

description: CrN4H13O(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight water molecules, and two CrN4H13O clusters. In each CrN4H13O cluster, Cr3+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing CrN4O2 octahedra. There are one shorter (2.10 Å) and three longer (2.11 Å) Cr–N bond lengths. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a distorted single-bond geometry to two equivalent Cr3+ and one H1+ atom.
DOI: 10.17188/1287802
title: Materials Data on CoH20S2N6ClO4 by Materials Project

description: (Co(NH3)6)2(H2O)2(S2O3)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, four thiosulfuric acid molecules, and four water molecules.
DOI: 10.17188/1287803
title: Materials Data on MnH18C4N8(ClO)4 by Materials Project

description: MnC4N8H18(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnC4N8H18(OCl)4 clusters. Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Mn–O bond lengths are 2.16 Å. There are two shorter (2.45 Å) and two longer (2.54 Å) Mn–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1287804
title: Materials Data on FeH2Cl5O3 by Materials Project

description: FeH2O3Cl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeH2O3Cl5 clusters. Fe is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Fe–O bond length is 1.92 Å. There are a spread of Fe–Cl bond distances ranging from 2.29–2.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one H and one Cl atom. The O–Cl bond length is 2.30 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent O atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1287805
title: Materials Data on KHoCoSi2O7 by Materials Project

description: KHoCoSi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.36 Å. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.14–2.55 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.02 Å) Co–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Ho3+, one Co2+, and one Si4+ atom to form distorted corner-sharing OKHoCoSi tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ho3+, one Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, one Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ho3+, and one Si4+ atom.
DOI: 10.17188/1287806
title: Materials Data on Ca2MnFeSi4(HO3)5 (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: 10.17188/1287807
title: Materials Data on MnH6(OF)3 by Materials Project

description: MnH6(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MnH6(OF)3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.17 Å. There is two shorter (1.90 Å) and two longer (1.92 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.03 Å) and two longer (2.15 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.86 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mn3+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom.
DOI: 10.17188/1287808
title: Materials Data on Fe3PH6PbSO14 by Materials Project

description: Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom.
DOI: 10.17188/1287809
title: Materials Data on VP2(HO)6 by Materials Project

description: VP2(HO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent PH2O2 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.97 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two equivalent H atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom.