cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749324
title: Materials Data on Nd3Sn13Ir4 by Materials Project

description: Nd3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Nd–Ir bond lengths are 3.47 Å. There are eight shorter (3.45 Å) and four longer (3.46 Å) Nd–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Nd, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1749325
title: Materials Data on VPd4 by Materials Project

description: VPd4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded to six equivalent Pd atoms to form distorted VPd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All V–Pd bond lengths are 2.65 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent V and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdV3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent VPd6 cuboctahedra, corners with fifteen PdV3Pd3 cuboctahedra, edges with three equivalent VPd6 cuboctahedra, edges with twenty-one PdV3Pd3 cuboctahedra, and faces with twelve equivalent PdPd12 cuboctahedra. There are six shorter (2.77 Å) and three longer (2.82 Å) Pd–Pd bond lengths.
DOI: 10.17188/1749326
title: Materials Data on CoP2O7 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: 10.17188/1749327
title: Materials Data on LaSnAu by Materials Project

description: LaAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (3.21 Å) and three longer (3.64 Å) La–Au bond lengths. There are three shorter (3.29 Å) and three longer (3.55 Å) La–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Sn atoms. There are three shorter (2.84 Å) and one longer (3.37 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Au atoms.
DOI: 10.17188/1749328
title: Materials Data on Mg2Ti by Materials Project

description: Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. There are one shorter (3.19 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with five equivalent TiMg8Ti4 cuboctahedra, edges with thirteen MgMg9Ti3 cuboctahedra, faces with eight equivalent TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. There are two shorter (2.96 Å) and one longer (2.98 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with five equivalent TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg7Ti5 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.96 Å) Ti–Ti bond lengths.
DOI: 10.17188/1749329
title: Materials Data on Yb2ZnHg by Materials Project

description: Yb2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Yb–Hg bond lengths are 3.18 Å. All Yb–Zn bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1749332
title: Materials Data on Rb2NaCeCl6 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: 10.17188/1749334
title: Materials Data on MgGeP2 by Materials Project

description: MgGeP2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Mg–P bond lengths are 2.51 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent MgP4 tetrahedra. All Ge–P bond lengths are 2.38 Å. P3- is bonded to two equivalent Mg2+ and two equivalent Ge4+ atoms to form corner-sharing PMg2Ge2 tetrahedra.
DOI: 10.17188/1749335
title: Materials Data on Fe5O7F3 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: 10.17188/1749337
title: Materials Data on TcIr by Materials Project

description: TcIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tc3- is bonded to six equivalent Tc3- and six equivalent Ir3+ atoms to form a mixture of distorted edge, face, and corner-sharing TcTc6Ir6 cuboctahedra. All Tc–Tc bond lengths are 2.76 Å. All Tc–Ir bond lengths are 2.71 Å. Ir3+ is bonded in a 6-coordinate geometry to six equivalent Tc3- atoms.
DOI: 10.17188/1749338
title: Materials Data on LaMnO3 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: 10.17188/1749339
title: Materials Data on Co7SnN6 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: 10.17188/1749340
title: Materials Data on Tl2SbF5 by Materials Project

description: Tl2SbF5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Tl2SbF5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 3.01–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.74 Å) and one longer (2.89 Å) Tl–F bond lengths. Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are one shorter (2.00 Å) and four longer (2.13 Å) Sb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Tl1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Tl1+ and one Sb3+ atom.
DOI: 10.17188/1749341
title: Materials Data on DyClO by Materials Project

description: DyOCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three DyOCl sheets oriented in the (0, 0, 1) direction. Dy3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. All Dy–O bond lengths are 2.28 Å. All Dy–Cl bond lengths are 2.81 Å. O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Dy3+ atoms.
DOI: 10.17188/1749342
title: Materials Data on Mg10FeO11 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: 10.17188/1749343
title: Materials Data on RbSO4 by Materials Project

description: RbSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.28 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.29 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one S atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fourth O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Rb and one S atom.
DOI: 10.17188/1749344
title: Materials Data on SrPr3CrNiO8 by Materials Project

description: SrPr3CrNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.80 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.80 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.80 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cr–O bond distances ranging from 1.94–2.14 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.96–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, three Pr3+, one Cr3+, and one Ni2+ atom to form a mixture of distorted edge, face, and corner-sharing OSrPr3CrNi octahedra. The corner-sharing octahedra tilt angles range from 3–53°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Pr3+ and one Ni2+ atom. In the third O2- site, O2- is bonded to one Sr2+, four Pr3+, and one Cr3+ atom to form distorted OSrPr4Cr octahedra that share corners with seventeen OSrPr4Cr octahedra, edges with four OSr2Pr3Ni octahedra, and faces with four equivalent OSrPr3CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Pr3+, and one Ni2+ atom to form distorted OSr2Pr3Ni octahedra that share corners with sixteen OSr2Pr3Ni octahedra, edges with six OSrPr4Cr octahedra, and faces with four equivalent OSrPr3CrNi octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, three Pr3+, and one Cr3+ atom to form distorted OSr2Pr3Cr octahedra that share corners with seventeen OSrPr4Cr octahedra, edges with six OSrPr4Cr octahedra, and faces with four equivalent OSrPr3CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1749345
title: Materials Data on H2C(NO)2 by Materials Project

description: CN2H4N2CO2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four dinitromethane molecules and four methanediamine molecules.
DOI: 10.17188/1749346
title: Materials Data on CoPt3 by Materials Project

description: Pt3Co crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. All Co–Pt bond lengths are 2.63 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to three equivalent Co2+ and three equivalent Pt+0.67- atoms to form a mixture of distorted edge and corner-sharing PtCo3Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form PtPt12 cuboctahedra that share corners with eighteen PtCo3Pt3 cuboctahedra, edges with eighteen PtCo3Pt3 cuboctahedra, and faces with six equivalent PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.76 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to three equivalent Co2+ and three equivalent Pt+0.67- atoms to form distorted PtCo3Pt3 cuboctahedra that share corners with fourteen PtCo3Pt3 cuboctahedra, edges with twenty PtCo3Pt3 cuboctahedra, and faces with two equivalent PtPt16 cuboctahedra. All Pt–Co bond lengths are 2.63 Å. All Pt–Pt bond lengths are 2.89 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of edge, corner, and face-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–5.51 Å.
DOI: 10.17188/1749347
title: Materials Data on YUSb2 by Materials Project

description: UYSb2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent Sb3- atoms to form USb6 octahedra that share corners with six equivalent YSb6 octahedra, edges with six equivalent USb6 octahedra, and edges with six equivalent YSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Sb bond lengths are 3.11 Å. Y3+ is bonded to six equivalent Sb3- atoms to form YSb6 octahedra that share corners with six equivalent USb6 octahedra, edges with six equivalent USb6 octahedra, and edges with six equivalent YSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Sb bond lengths are 3.10 Å. Sb3- is bonded to three equivalent U3+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SbY3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1749348
title: Materials Data on Tb2Mn3Sb3O14 by Materials Project

description: Tb2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb+3.50+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids, edges with two equivalent MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.29–2.53 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are four shorter (1.98 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with four equivalent TbO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.61 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.24–2.58 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.95 Å) and four longer (2.02 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent TbO8 hexagonal bipyramids, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.98 Å) and four longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb+3.50+ and two Mn2+ atoms to form OTb2Mn2 tetrahedra that share corners with six OTb2Mn2 tetrahedra and an edgeedge with one OTb2MnSb tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb+3.50+, one Mn2+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTb2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Tb+3.50+, two Mn2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Tb+3.50+, one Mn2+, and two Sb5+ atoms.
DOI: 10.17188/1749349
title: Materials Data on Na3PrV2O8 by Materials Project

description: Na3PrV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are one shorter (2.17 Å) and six longer (3.03 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.91 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Pr–O bond lengths are 2.35 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Pr3+, and one V5+ atom.
DOI: 10.17188/1749351
title: Materials Data on La2Al7Cu by Materials Project

description: La2CuAl7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.34 Å. There are a spread of La–Al bond distances ranging from 3.25–3.46 Å. In the second La site, La is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of La–Al bond distances ranging from 3.31–3.57 Å. Cu is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.44 Å) and four longer (2.53 Å) Cu–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four La, two equivalent Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded to four La and eight Al atoms to form a mixture of distorted face and corner-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.65–3.06 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. The Al–Al bond length is 2.56 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent La and five Al atoms. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La, one Cu, and four equivalent Al atoms.
DOI: 10.17188/1749352
title: Materials Data on Sr2AlTlCo2O7 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: 10.17188/1749353
title: Materials Data on P2PbO8 by Materials Project

description: PbP2O8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PbP2O8 sheet oriented in the (0, 0, 1) direction. Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.81 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Pb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Pb and one P atom.