cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689073
title: Materials Data on DyAlCo4 by Materials Project

description: DyCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to fourteen Co and four equivalent Al atoms. There are a spread of Dy–Co bond distances ranging from 2.85–3.21 Å. All Dy–Al bond lengths are 3.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, four equivalent Co, and two equivalent Al atoms. All Co–Co bond lengths are 2.46 Å. Both Co–Al bond lengths are 2.52 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Al atoms to form distorted CoDy4Al2Co6 cuboctahedra that share corners with four equivalent AlDy4Co8 cuboctahedra, corners with twelve equivalent CoDy4Al2Co6 cuboctahedra, edges with four equivalent AlDy4Co8 cuboctahedra, edges with six equivalent CoDy4Al2Co6 cuboctahedra, faces with four equivalent AlDy4Co8 cuboctahedra, and faces with six equivalent CoDy4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Al bond lengths are 2.49 Å. Al is bonded to four equivalent Dy and eight Co atoms to form distorted AlDy4Co8 cuboctahedra that share corners with eight equivalent CoDy4Al2Co6 cuboctahedra, corners with eight equivalent AlDy4Co8 cuboctahedra, edges with two equivalent AlDy4Co8 cuboctahedra, edges with eight equivalent CoDy4Al2Co6 cuboctahedra, faces with two equivalent AlDy4Co8 cuboctahedra, and faces with eight equivalent CoDy4Al2Co6 cuboctahedra.
DOI: 10.17188/1689074
title: Materials Data on Rb3Au3Br8 by Materials Project

description: Rb3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.48 Å) and two longer (3.89 Å) Rb–Br bond lengths. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.49–3.44 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a distorted linear geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–3.39 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four Rb1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing BrRb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Rb1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Au+1.67+ atom.
DOI: 10.17188/1689075
title: Materials Data on HoGaPt by Materials Project

description: HoPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to six equivalent Pt and six equivalent Ga atoms. There are a spread of Ho–Pt bond distances ranging from 2.92–3.39 Å. There are a spread of Ho–Ga bond distances ranging from 3.10–3.19 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ga atoms. There are three shorter (2.60 Å) and one longer (2.74 Å) Pt–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Pt atoms.
DOI: 10.17188/1689076
title: Materials Data on RbMg6Ti by Materials Project

description: RbMg6Ti crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to twelve Mg and two equivalent Ti atoms. There are a spread of Rb–Mg bond distances ranging from 3.25–3.77 Å. Both Rb–Ti bond lengths are 3.83 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Rb, five Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.34 Å. There are one shorter (3.01 Å) and one longer (3.49 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Rb, ten Mg, and two equivalent Ti atoms. There are two shorter (3.39 Å) and four longer (3.49 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Ti atoms. There are one shorter (3.24 Å) and one longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of distorted face and corner-sharing MgRb2Mg10 cuboctahedra. Ti is bonded in a 8-coordinate geometry to two equivalent Rb and ten Mg atoms.
DOI: 10.17188/1689077
title: Materials Data on Li2Fe2Si2O7 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: 10.17188/1689078
title: Materials Data on BaGaSn by Materials Project

description: BaGaSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to six equivalent Ga and three equivalent Sn atoms. There are a spread of Ba–Ga bond distances ranging from 3.59–3.72 Å. All Ba–Sn bond lengths are 3.51 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ga atoms. There are one shorter (2.68 Å) and two longer (2.72 Å) Ga–Ga bond lengths. Sn is bonded to three equivalent Ba and three equivalent Sn atoms to form distorted edge-sharing SnBa3Sn3 octahedra. There are two shorter (2.93 Å) and one longer (2.94 Å) Sn–Sn bond lengths.
DOI: 10.17188/1689079
title: Materials Data on Cs2RbInCl6 by Materials Project

description: Cs2RbInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 4.03 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.13 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one In3+ atom.
DOI: 10.17188/1689080
title: Materials Data on KFeSn3O8 by Materials Project

description: KFeSn3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.09–3.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.00–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Fe3+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Fe3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Sn4+ atom.
DOI: 10.17188/1689081
title: Materials Data on Na2Zn2S3 by Materials Project

description: Na2Zn2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.76–3.26 Å. Zn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Zn2+ atoms to form corner-sharing SNa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 53°.
DOI: 10.17188/1689082
title: Materials Data on KNa4Cl5 by Materials Project

description: KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four equivalent NaCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with ten NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.96 Å) and four longer (3.08 Å) K–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six NaCl6 octahedra, edges with four equivalent KCl6 octahedra, and edges with eight NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.84 Å) and four longer (2.96 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four NaCl6 octahedra, an edgeedge with one KCl6 octahedra, and edges with eleven NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Na–Cl bond distances ranging from 2.80–2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and four Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form ClK2Na4 octahedra that share corners with six ClNa6 octahedra and edges with twelve ClK2Na4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1689083
title: Materials Data on OsXe2O3F14 by Materials Project

description: Xe2OsO3F14 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Xe2OsO3F14 clusters. Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.44 Å. Os is bonded in a distorted octahedral geometry to three O and three F atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There are one shorter (2.00 Å) and two longer (2.09 Å) Os–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Os atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Os atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two equivalent Xe atoms. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1689084
title: Materials Data on CdHg2 by Materials Project

description: CdHg2 crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two CdHg2 sheets oriented in the (0, 0, 1) direction. Hg is bonded in a 10-coordinate geometry to two equivalent Cd atoms. Both Hg–Cd bond lengths are 3.30 Å. Cd is bonded in a 10-coordinate geometry to four equivalent Hg and six equivalent Cd atoms. There are four shorter (3.29 Å) and two longer (3.39 Å) Cd–Cd bond lengths.
DOI: 10.17188/1689085
title: Materials Data on Lu4Ir by Materials Project

description: Lu4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Ir clusters. Lu is bonded in a single-bond geometry to one Ir atom. The Lu–Ir bond length is 2.56 Å. Ir is bonded in a tetrahedral geometry to four equivalent Lu atoms.
DOI: 10.17188/1689086
title: Materials Data on Ca2AlSnO5 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: 10.17188/1689087
title: Materials Data on Li2AgN 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: 10.17188/1689088
title: Materials Data on V4OF11 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: 10.17188/1689089
title: Materials Data on Yb2(Al3Ir)3 by Materials Project

description: Yb2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Yb–Al bond distances ranging from 3.07–3.14 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.61 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are two shorter (2.59 Å) and six longer (2.60 Å) Ir–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Ir, and six Al atoms. There are two shorter (2.74 Å) and four longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Yb, three Ir, and two Al atoms. The Al–Al bond length is 2.82 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Yb, three Ir, and two equivalent Al atoms. Both Al–Al bond lengths are 2.91 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Ir, and six Al atoms. The Al–Al bond length is 2.74 Å.
DOI: 10.17188/1689090
title: Materials Data on Ca2La2Ti3CuO12 by Materials Project

description: Ca2La2Ti3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.75–2.78 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five TiO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.91–1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.96 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.11 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+, one Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1689091
title: Materials Data on LiFeF4 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: 10.17188/1689092
title: Materials Data on RbGeO3 by Materials Project

description: RbGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Rb–O bond lengths are 2.79 Å. Ge is bonded to six equivalent O atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.97 Å. O is bonded to four equivalent Rb and two equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing ORb4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1689093
title: Materials Data on Mn3Sb(PO4)4 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: 10.17188/1689094
title: Materials Data on VPH11O9 by Materials Project

description: (VPH4O7)2(H2)5(H2O2)2 crystallizes in the tetragonal P4_1 space group. The structure is one-dimensional and consists of twelve dihydrogen molecules; four water water molecules; and two VPH4O7 ribbons oriented in the (0, 0, 1) direction. In each VPH4O7 ribbon, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.24 Å. 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 5–31°. There are a spread of P–O bond distances ranging from 1.52–1.64 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 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 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom.