cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299804
title: Materials Data on Li3Ni2SnO6 by Materials Project

description: Li3Ni2SnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. All Li–O bond lengths are 2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.07 Å) and four longer (2.09 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ni+2.50+, and one Sn4+ atom to form a mixture of edge and corner-sharing OLi3Ni2Sn octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ni+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, one Ni+2.50+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3NiSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1299806
title: Materials Data on CoPbO3 by Materials Project

description: CoPbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co4+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1299808
title: Materials Data on LiCr2(SO4)3 by Materials Project

description: LiCr2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.32 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+2.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cr+2.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr+2.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+2.50+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Cr+2.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+2.50+, and one S6+ atom.
DOI: 10.17188/1299809
title: Materials Data on Li3AlNiO4 by Materials Project

description: Li3NiAlO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent AlO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.18 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Ni–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3AlNi trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlNi trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Ni2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Ni2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi3AlNi trigonal bipyramids.
DOI: 10.17188/1299812
title: Materials Data on LaMgI5 by Materials Project

description: MgLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to four I1- atoms to form MgI4 tetrahedra that share corners with four equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mg–I bond distances ranging from 2.75–2.82 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra and corners with four equivalent MgI4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of La–I bond distances ranging from 3.17–3.22 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a bent 150 degrees geometry to one Mg2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mg2+ and one La3+ atom.
DOI: 10.17188/1299814
title: Materials Data on Mg2Mn3O7 by Materials Project

description: Mg2Mn3O7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Mg2Mn3O7 cluster. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mg–O bond distances ranging from 1.77–2.23 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.58 Å) and one longer (1.77 Å) Mg–O bond length. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.66 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.91 Å) Mn–O bond length. In the third Mn+3.33+ site, Mn+3.33+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.62–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one Mn+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mn+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one Mn+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mn+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ and two Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mn+3.33+ atom.
DOI: 10.17188/1299815
title: Materials Data on Fe3CoNi2(PO4)6 by Materials Project

description: Fe3CoNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.05 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.91 Å) and three longer (2.06 Å) Fe–O bond length. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.95 Å) Co–O bond length. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.15 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Co3+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1299816
title: Materials Data on Mn4P2O9 by Materials Project

description: Mn4P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.48 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with three PO4 tetrahedra, edges with two equivalent MnO6 octahedra, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PO4 tetrahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 2.13–2.37 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with three PO4 tetrahedra, edges with two MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mn–O bond distances ranging from 2.06–2.44 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 four MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to four Mn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one P5+ atom.
DOI: 10.17188/1299817
title: Materials Data on NbFeB by Materials Project

description: FeNbB crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded to six equivalent Fe and six B atoms to form a mixture of edge and face-sharing NbFe6B6 cuboctahedra. All Nb–Fe bond lengths are 2.59 Å. All Nb–B bond lengths are 2.59 Å. Fe is bonded in a distorted trigonal planar geometry to six equivalent Nb and three B atoms. All Fe–B bond lengths are 2.13 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to six equivalent Nb and three equivalent Fe atoms. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Nb and three equivalent Fe atoms.
DOI: 10.17188/1299818
title: Materials Data on Na6Mn2B4SO16 by Materials Project

description: Na6Mn2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.48 Å) Na–O bond lengths. Mn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn4+, and one B3+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids.
DOI: 10.17188/1299819
title: Materials Data on Na6SiNi2(CO4)4 by Materials Project

description: Na6Ni2Si(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–86°. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Ni–O bond lengths are 2.09 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All Si–O bond lengths are 1.64 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one Si4+ atom to form distorted edge-sharing ONa3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ni3+, and one C4+ atom.
DOI: 10.17188/1299824
title: Materials Data on V5BO9 by Materials Project

description: V5BO9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two VO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, and edges with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent VO6 octahedra, corners with three VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the third V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.92–2.21 Å. In the fourth V3+ site, V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.92–2.18 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded to four V3+ atoms to form corner-sharing OV4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four V3+ atoms to form corner-sharing OV4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V3+ atoms.