cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193595
title: Materials Data on Ca2Mn3O8 by Materials Project

description: Ca2Mn3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven MnO6 octahedra, edges with three MnO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Ca–O bond distances ranging from 2.28–2.45 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent MnO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.93 Å) and two longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four MnO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Mn4+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Mn2 trigonal pyramids.
DOI: 10.17188/1193596
title: Materials Data on CaCo(SiO3)2 by Materials Project

description: CaCoSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.18 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Co2+, and one Si4+ atom.
DOI: 10.17188/1193597
title: Materials Data on KCoO2 by Materials Project

description: KCoO2 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.76 Å) and four longer (3.22 Å) K–O bond lengths. Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.88 Å. O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Co3+ atoms.
DOI: 10.17188/1193598
title: Materials Data on V6O13 by Materials Project

description: V6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of V–O bond distances ranging from 1.81–2.03 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.25 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent V+4.33+ atoms.
DOI: 10.17188/1193599
title: Materials Data on NaVTeO5 by Materials Project

description: NaVTeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.85 Å. Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one V5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom.
DOI: 10.17188/1193600
title: Materials Data on Sr(NiO2)4 by Materials Project

description: Sr(NiO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.52 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.02 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1193601
title: Materials Data on Nd2MnNiO6 by Materials Project

description: Nd2NiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.73 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ni–O bond distances ranging from 2.05–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing ONd2MnNi tetrahedra.
DOI: 10.17188/1193602
title: Materials Data on SiRu by Materials Project

description: RuSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ru4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.40–2.72 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Ru4+ atoms.
DOI: 10.17188/1193603
title: Materials Data on BMo by Materials Project

description: MoB is delta Molybdenum Boride structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.52 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Mo3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.88 Å.
DOI: 10.17188/1193605
title: Materials Data on VAgHgO4 by Materials Project

description: VAgHgO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.64 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ag1+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two equivalent Ag1+, and one Hg2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two equivalent Ag1+, and two Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Ag1+, and two Hg2+ atoms.
DOI: 10.17188/1193606
title: Materials Data on Li2WO4 by Materials Project

description: Li2WO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W6+ atom.
DOI: 10.17188/1193607
title: Materials Data on Sr2CdWO6 by Materials Project

description: Sr2CdWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent CdO6 octahedra. All Sr–O bond lengths are 2.96 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.94 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.24 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one W6+, and one Cd2+ atom.
DOI: 10.17188/1193608
title: Materials Data on Ba2NdMoO6 by Materials Project

description: Ba2NdMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NdO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.07 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.33 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom.
DOI: 10.17188/1193609
title: Materials Data on FeO by Materials Project

description: FeO is Halite, Rock Salt structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.16 Å) and two longer (2.17 Å) Fe–O bond lengths. O2- is bonded to six equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OFe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193610
title: Materials Data on CrPO4 by Materials Project

description: CrPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (1.97 Å) and four longer (2.08 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom.
DOI: 10.17188/1193611
title: Materials Data on Ca2MnAlO5 by Materials Project

description: Ca2AlMnO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.76 Å) and two longer (1.82 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1193645
title: Materials Data on Sr2NiTeO6 by Materials Project

description: Sr2NiTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Ni–O bond lengths are 2.10 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Ni4+, and one Te4+ atom.
DOI: 10.17188/1193646
title: Materials Data on BaNi2(PO4)2 by Materials Project

description: BaNi2(PO4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are six shorter (2.89 Å) and six longer (3.20 Å) Ba–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, edges with three equivalent NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Ni–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NiO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1193647
title: Materials Data on SmAl4 by Materials Project

description: Al4Sm crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.23 Å) and eight longer (3.56 Å) Sm–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Sm and five Al atoms. There are one shorter (2.51 Å) and four longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Sm and eight Al atoms to form a mixture of face, edge, and corner-sharing AlSm4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å.
DOI: 10.17188/1193648
title: Materials Data on BaV4O9 by Materials Project

description: BaV4O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.22 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.32 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of V–O bond distances ranging from 1.78–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V4+ atoms. In the third O2- site, O2- is bonded to four V4+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two V4+ atoms.
DOI: 10.17188/1193649
title: Materials Data on LiVP2O7 by Materials Project

description: LiVP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. 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 1.99–2.09 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 three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom.