cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280627
title: Materials Data on U2InPd2 by Materials Project

description: U2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.86 Å) and four longer (3.01 Å) U–Pd bond lengths. All U–In bond lengths are 3.41 Å. Pd is bonded in a 9-coordinate geometry to six equivalent U, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.84 Å. Both Pd–In bond lengths are 3.00 Å. In is bonded to eight equivalent U and four equivalent Pd atoms to form a mixture of face and corner-sharing InU8Pd4 cuboctahedra.
DOI: 10.17188/1280628
title: Materials Data on SrCo2Te3(ClO4)2 (SG:14) 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: 10.17188/1280629
title: Materials Data on TbCoSn by Materials Project

description: TbCoSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to four Co and six Sn atoms. There are a spread of Tb–Co bond distances ranging from 2.94–3.05 Å. There are a spread of Tb–Sn bond distances ranging from 3.12–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four Co and six Sn atoms. There are a spread of Tb–Co bond distances ranging from 2.95–3.05 Å. There are a spread of Tb–Sn bond distances ranging from 3.12–3.28 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Tb and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.65 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to four Tb and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.65 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Tb and four Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Tb and four Co atoms.
DOI: 10.17188/1280630
title: Materials Data on Tm2In8Co (SG:123) 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: 10.17188/1280631
title: Materials Data on NaTi(SiO3)2 by Materials Project

description: NaTiSi2O6 is Esseneite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ti3+, and one Si4+ atom.
DOI: 10.17188/1280632
title: Materials Data on Hf2Ni2Sn by Materials Project

description: Hf2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.68 Å) and four longer (2.69 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.13 Å. Ni is bonded in a 6-coordinate geometry to six equivalent Hf, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–Sn bond lengths are 2.79 Å. Sn is bonded to eight equivalent Hf and four equivalent Ni atoms to form a mixture of face and corner-sharing SnHf8Ni4 cuboctahedra.
DOI: 10.17188/1280633
title: Materials Data on NiBiO3 (SG:62) 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: 10.17188/1280634
title: Materials Data on CaCo2Te3(ClO4)2 (SG:14) 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: 10.17188/1280635
title: Materials Data on KEuAsS3 by Materials Project

description: KEuAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.80 Å. Eu2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Eu–S bond distances ranging from 2.94–3.32 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Eu2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one K1+, four equivalent Eu2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Eu2+, and one As3+ atom.
DOI: 10.17188/1280637
title: Materials Data on V2Ni(PO5)2 by Materials Project

description: V2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one V2Ni(PO5)2 sheet oriented in the (1, 0, 0) direction. V4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.09 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1280638
title: Materials Data on Sm6InCo2 by Materials Project

description: Sm6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.79 Å) and two longer (2.94 Å) Sm–Co bond lengths. The Sm–In bond length is 3.48 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.95 Å) and one longer (3.21 Å) Sm–Co bond lengths. There are one shorter (3.29 Å) and one longer (3.73 Å) Sm–In bond lengths. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.77 Å) and one longer (3.32 Å) Sm–Co bond lengths. There are one shorter (3.13 Å) and one longer (3.42 Å) Sm–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Sm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. The Co–Co bond length is 2.23 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Sm atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Sm atoms.
DOI: 10.17188/1280640
title: Materials Data on SrNi2Te3(ClO4)2 by Materials Project

description: SrNi2Te3O8Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SrNi2Te3O8Cl2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.19 Å. The Ni–Cl bond length is 2.43 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.14 Å. The Ni–Cl bond length is 2.43 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.18 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+, one Ni2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Ni2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ni2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ni2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, two Ni2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ni2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ni2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1280641
title: Materials Data on U2InRh2 by Materials Project

description: U2Rh2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Rh and four equivalent In atoms. There are two shorter (2.78 Å) and four longer (2.93 Å) U–Rh bond lengths. All U–In bond lengths are 3.37 Å. Rh is bonded in a 8-coordinate geometry to six equivalent U and two equivalent In atoms. Both Rh–In bond lengths are 2.96 Å. In is bonded to eight equivalent U and four equivalent Rh atoms to form a mixture of distorted face and corner-sharing InU8Rh4 cuboctahedra.
DOI: 10.17188/1280642
title: Materials Data on NaCe(GaSe2)4 by Materials Project

description: NaCe(GaSe2)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.18–3.32 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.19 Å) Ce–Se bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.16 Å) and four longer (3.18 Å) Ce–Se bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to one Na1+, one Ce3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing SeNaCeGa2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ga3+ atoms.
DOI: 10.17188/1280643
title: Materials Data on V2Ni(PO5)2 by Materials Project

description: V2Ni(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.34 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V4+ and one Ni2+ atom.
DOI: 10.17188/1280645
title: Materials Data on Ba2Co4ClO7 by Materials Project

description: Ba2Co4ClO7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- and one Cl1- atom. There are three shorter (2.78 Å) and six longer (2.90 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.27 Å) and three longer (3.41 Å) Ba–Cl bond lengths. There are four inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.89 Å) and three longer (2.14 Å) Co–O bond lengths. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.89 Å) and one longer (1.97 Å) Co–O bond length. In the third Co+2.75+ site, Co+2.75+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–O bond lengths are 1.99 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one ClBa5 trigonal bipyramid, corners with three equivalent OBaCo4 trigonal bipyramids, corners with two equivalent OCo4 trigonal pyramids, edges with six equivalent OBaCo4 trigonal bipyramids, and an edgeedge with one OCo4 trigonal pyramid. In the third O2- site, O2- is bonded to four Co+2.75+ atoms to form distorted OCo4 trigonal pyramids that share corners with six equivalent OBaCo4 trigonal bipyramids, corners with three equivalent OCo4 trigonal pyramids, and edges with three equivalent OBaCo4 trigonal bipyramids. Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent OBaCo4 trigonal bipyramids, corners with six equivalent ClBa5 trigonal bipyramids, and edges with three equivalent ClBa5 trigonal bipyramids.
DOI: 10.17188/1280646
title: Materials Data on Na2CuP2O7 by Materials Project

description: Na2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with three equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1280647
title: Materials Data on V2Cu(PO5)2 by Materials Project

description: V2Cu(PO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of V–O bond distances ranging from 1.69–2.25 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Cu–O bond distances ranging from 2.02–2.31 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent V+4.50+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.50+, one Cu1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one P5+ atom.