cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697320
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.22 Å) and one longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.10 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.98 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.91 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.70 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.73–2.81 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.61 Å) and one longer (2.82 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.46 Å) and one longer (2.70 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 12-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.76 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1697322
title: Materials Data on CrCo2N3 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: 10.17188/1697324
title: Materials Data on V3PN by Materials Project

description: NV3P crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to two equivalent P3- and two equivalent N3- atoms. Both V–P bond lengths are 2.36 Å. Both V–N bond lengths are 1.95 Å. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to three equivalent P3- and two equivalent N3- atoms. There are two shorter (2.42 Å) and one longer (2.48 Å) V–P bond lengths. Both V–N bond lengths are 2.06 Å. P3- is bonded in a 8-coordinate geometry to eight V2+ atoms. N3- is bonded to six V2+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 38°.
DOI: 10.17188/1697325
title: Materials Data on IrN by Materials Project

description: IrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent N3- atoms to form a mixture of corner, edge, and face-sharing IrN6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ir–N bond lengths are 2.21 Å. N3- is bonded to six equivalent Ir3+ atoms to form a mixture of distorted corner and edge-sharing NIr6 pentagonal pyramids.
DOI: 10.17188/1697326
title: Materials Data on Na3VBAsO7 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: 10.17188/1697327
title: Materials Data on La2Ni2O5 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: 10.17188/1697328
title: Materials Data on NaCaSiO4 by Materials Project

description: NaCaSiO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.81 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O sites. In the first O site, O is bonded to one Na, two equivalent Ca, and one Si atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Na, two equivalent Ca, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one Si atom.
DOI: 10.17188/1697329
title: Materials Data on CuH6Pb4(SO7)2 by Materials Project

description: CuPb4H6(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.66 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.84 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.90 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Pb4+, and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Pb4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two Pb4+, and one S2+ atom.
DOI: 10.17188/1697330
title: Materials Data on Na2TiCr(PO4)3 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: 10.17188/1697331
title: Materials Data on Ca3CoO6 by Materials Project

description: Ca3CoO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. Co is bonded in an octahedral geometry to six equivalent O atoms. All Co–O bond lengths are 1.88 Å. O is bonded to four equivalent Ca and one Co atom to form a mixture of distorted edge, corner, and face-sharing OCa4Co square pyramids.
DOI: 10.17188/1697332
title: Materials Data on CuH8C2(NCl2)2 by Materials Project

description: CuCl2(CNH2)2H2(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules; two hydrogen molecules; two CNH2 ribbons oriented in the (1, 0, 0) direction; and one CuCl2 sheet oriented in the (0, 0, 1) direction. In each CNH2 ribbon, C is bonded in a trigonal planar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.22 Å. There is one shorter (1.11 Å) and one longer (1.33 Å) C–H bond length. N3- is bonded in a bent 120 degrees geometry to one C and one H1+ atom. The N–H bond length is 1.37 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one C and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the CuCl2 sheet, Cu2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.29 Å) Cu–Cl bond lengths. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1697333
title: Materials Data on Mn2CoN2 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: 10.17188/1697334
title: Materials Data on MnAl2Co by Materials Project

description: MnCoAl2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Mn–Al bond lengths are 2.58 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.46 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Co atoms.
DOI: 10.17188/1697335
title: Materials Data on Li2FeSiO4 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: 10.17188/1697337
title: Materials Data on Mg3ZnO4 by Materials Project

description: Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OMg3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1697338
title: Materials Data on K2VPCO7 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: 10.17188/1697339
title: Materials Data on Li4TiCo5O12 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: 10.17188/1697340
title: Materials Data on Na2Li4Co2C4SO16 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: 10.17188/1697341
title: Materials Data on Li4MnO3 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: 10.17188/1697342
title: Materials Data on ZrSi by Materials Project

description: ZrSi crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr4+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.81 Å) and four longer (2.95 Å) Zr–Si bond lengths. Si4- is bonded in a 6-coordinate geometry to six equivalent Zr4+ atoms.
DOI: 10.17188/1697343
title: Materials Data on Pr2AlFe16 by Materials Project

description: Pr2Fe16Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.06–3.31 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.33 Å. The Pr–Al bond length is 3.13 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, nine Fe, and one Al atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–Al bond length is 2.71 Å. In the second Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form distorted FePr2AlFe9 cuboctahedra that share corners with fourteen FePr3AlFe8 cuboctahedra, edges with six FePr3AlFe8 cuboctahedra, and faces with ten FePr2AlFe9 cuboctahedra. There are four shorter (2.46 Å) and one longer (2.61 Å) Fe–Fe bond lengths. The Fe–Al bond length is 2.63 Å. In the third Fe site, Fe is bonded to three Pr, eight Fe, and one Al atom to form FePr3AlFe8 cuboctahedra that share corners with fifteen FePr2AlFe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with ten FePr2AlFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. The Fe–Al bond length is 2.65 Å. In the fourth Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with fifteen FePr2AlFe9 cuboctahedra, edges with eight FePr3AlFe8 cuboctahedra, and faces with ten FePr2AlFe9 cuboctahedra. The Fe–Fe bond length is 2.64 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Pr, twelve Fe, and one Al atom. The Fe–Al bond length is 2.43 Å. Al is bonded in a 1-coordinate geometry to one Pr and thirteen Fe atoms.
DOI: 10.17188/1697345
title: Materials Data on YMg by Materials Project

description: MgY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with six YY8Mg4 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. There are four shorter (3.42 Å) and two longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.41 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form MgY8Mg4 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with seven YY4Mg8 cuboctahedra, edges with eleven MgY4Mg8 cuboctahedra, faces with eight MgY6Mg6 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are two shorter (3.40 Å) and two longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.42 Å. In the third Mg site, Mg is bonded to eight Mg and four Y atoms to form MgY4Mg8 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY8Mg4 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.45 Å. There are two shorter (3.39 Å) and two longer (3.44 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with seven YY4Mg8 cuboctahedra, edges with eleven MgY4Mg8 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.45 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY8Mg4 cuboctahedra, faces with eight YY8Mg4 cuboctahedra, and faces with twelve MgY6Mg6 cuboctahedra. Both Y–Y bond lengths are 3.45 Å. In the third Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with six MgY4Mg8 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. Both Y–Y bond lengths are 3.45 Å.
DOI: 10.17188/1697346
title: Materials Data on Li4MnV3(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: 10.17188/1697347
title: Materials Data on CoP2WO8 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: 10.17188/1697348
title: Materials Data on MnH11C5NO6 by Materials Project

description: MnH3(CO2)3(CH3)2NH2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four dimethylazanium molecules and one MnH3(CO2)3 framework. In the MnH3(CO2)3 framework, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.29 Å. There are three inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+ and one C+0.40+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+0.40+ atom.
DOI: 10.17188/1697349
title: Materials Data on Sb2P2C2O7 by Materials Project

description: (C)2Sb2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ethyne molecules and two Sb2P2O7 sheets oriented in the (0, 1, 0) direction. In each Sb2P2O7 sheet, there are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to five O2- atoms to form distorted corner-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 1.97–2.65 Å. In the second Sb2- site, Sb2- is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.97–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sb2- and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb2- and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb2- and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb2- and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb2- atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb2- and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb2- and one P5+ atom.