cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319377
title: Materials Data on Mg(FeO2)2 by Materials Project

description: MgFe2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.53 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.20–2.53 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Fe3 trigonal bipyramids.
DOI: 10.17188/1319379
title: Materials Data on SrNi(PO4)2 by Materials Project

description: SrNi(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrNi(PO4)2 sheet oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.21 Å. Ni4+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Ni–O bond distances ranging from 1.20–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.92 Å. In the second P5+ site, P5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.05–2.22 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one P5+ atom.
DOI: 10.17188/1319380
title: Materials Data on NiP2O7 (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: 10.17188/1319381
title: Materials Data on Sr2CoCu2O7 by Materials Project

description: Sr2CoCu2O7 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Sr2CoCu2O7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.77 Å. Co4+ is bonded to four O2- atoms to form distorted corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.75–1.89 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu3+ atoms to form distorted edge-sharing OSr2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and one Co4+ atom.
DOI: 10.17188/1319382
title: Materials Data on Mn3Al(SiO4)3 (SG:206) 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: 10.17188/1319383
title: Materials Data on Zn(FeO2)2 (SG:156) 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: 10.17188/1319384
title: Materials Data on Ni(PO3)4 (SG:15) 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: 10.17188/1319387
title: Materials Data on AlCo3(SiO4)3 (SG:206) 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: 10.17188/1319391
title: Materials Data on Ca3Fe2(GeO4)3 (SG:230) 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: 10.17188/1319393
title: Materials Data on Co(BiO3)2 by Materials Project

description: CoBiO4BiO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CoBiO4 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Bi4+ atoms. In the CoBiO4 sheet, Co4+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Co–O bond distances ranging from 1.69–1.92 Å. Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.67 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co4+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Co4+ and four equivalent Bi4+ atoms.
DOI: 10.17188/1319395
title: Materials Data on V3(P2O7)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: 10.17188/1319396
title: Materials Data on MnZnO2 by Materials Project

description: MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 1.98–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ZnO5 square pyramids, edges with four equivalent MnO6 octahedra, and a faceface with one ZnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four equivalent MnO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Zn–O bond distances ranging from 2.08–2.17 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with four equivalent OMn2Zn3 square pyramids, corners with four equivalent OMn3Zn2 trigonal bipyramids, corners with two equivalent OMn3Zn trigonal pyramids, and an edgeedge with one OMn2Zn3 square pyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent OMn3Zn trigonal pyramids, edges with two equivalent OMn2Zn3 square pyramids, and edges with two equivalent OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 square pyramids that share corners with four equivalent OMn3Zn trigonal pyramids, edges with two equivalent OMn2Zn3 square pyramids, edges with two equivalent OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn3Zn trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Mn2+ and three Zn2+ atoms.
DOI: 10.17188/1319397
title: Materials Data on Y8Si3(CuSe7)3 (SG: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: 10.17188/1319398
title: Materials Data on Ba2CaFe2CuF14 (SG:15) 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: 10.17188/1319399
title: Materials Data on MgCoO2 by Materials Project

description: MgCoO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 two equivalent MgO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.12 Å) and two longer (2.13 Å) Mg–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.12–2.20 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MgO6 octahedra, edges with five MgO6 octahedra, and edges with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.12–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and five Co2+ atoms to form OMgCo5 octahedra that share corners with six OMg3Co3 octahedra and edges with twelve OMgCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three Co2+ atoms to form a mixture of edge and corner-sharing OMg3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Mg2+ and three equivalent Co2+ atoms to form a mixture of edge and corner-sharing OMg3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to five Mg2+ and one Co2+ atom to form a mixture of edge and corner-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1319400
title: Materials Data on Y7Si3(CuSe7)3 (SG:1) 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: 10.17188/1319404
title: Materials Data on CaLa2BiO6 by Materials Project

description: CaLa2BiO6 is Ilmenite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Ca–O bond lengths are 2.37 Å. La+2.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.36 Å) and three longer (2.60 Å) La–O bond lengths. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Bi–O bond lengths are 2.28 Å. O2- is bonded to one Ca2+, two equivalent La+2.50+, and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OCaLa2Bi trigonal pyramids.
DOI: 10.17188/1319405
title: Materials Data on La2ZnSnO6 by Materials Project

description: La2ZnSnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Zn–O bond lengths are 2.13 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Sn–O bond lengths are 2.08 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Zn2+, and one Sn4+ atom.
DOI: 10.17188/1319409
title: Materials Data on SbF4 (SG:1) 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: 10.17188/1319410
title: Materials Data on Mg2Cr2(SiO4)3 (SG:142) 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: 10.17188/1319411
title: Materials Data on Y4Be6Fe3(SiO5)6 (SG:1) 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: 10.17188/1319413
title: Materials Data on Ca(MoO2)4 (SG:12) 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: 10.17188/1319414
title: Materials Data on Ta2Bi2O9 by Materials Project

description: Bi2Ta2O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one Ta2O5 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi4+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the Ta2O5 sheet, Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There is one shorter (1.90 Å) and four longer (1.94 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1319415
title: Materials Data on Ta2Bi2O9 by Materials Project

description: Bi2Ta2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Ta–O bond distances ranging from 1.89–2.10 Å. Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.71 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1319416
title: Materials Data on Bi3(PO5)2 by Materials Project

description: Bi3(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.35 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.67 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.84 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 BiO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.33+ atoms.