cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286673
title: Materials Data on V4O7 by Materials Project

description: V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.81–2.12 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.76–2.40 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three equivalent VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of V–O bond distances ranging from 1.83–2.15 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.91–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the sixth O2- site, O2- is bonded to four V+3.50+ atoms to form distorted edge-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three V+3.50+ atoms.
DOI: 10.17188/1286674
title: Materials Data on CoO (SG:216) 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: 10.17188/1286675
title: Materials Data on MoO3 (SG:11) 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: 10.17188/1287046
title: Materials Data on WO3 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: 10.17188/1287047
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1287048
title: Materials Data on CoO2 (SG:166) 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: 10.17188/1287049
title: Materials Data on Mo3O8 by Materials Project

description: Mo3O8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.12 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.90–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.33+ atoms.
DOI: 10.17188/1287050
title: Materials Data on CoO2 (SG:166) 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: 10.17188/1287051
title: Materials Data on MoO2 by Materials Project

description: MoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo4+ atoms.
DOI: 10.17188/1287052
title: Materials Data on CrO2 (SG:58) 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: 10.17188/1287053
title: Materials Data on V4O7 by Materials Project

description: V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, corners with two equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, an edgeedge with one VO5 trigonal bipyramid, and a faceface with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.81–2.22 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two VO6 octahedra, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of V–O bond distances ranging from 1.91–2.24 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–75°. There are a spread of V–O bond distances ranging from 1.68–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, an edgeedge with one VO6 pentagonal pyramid, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of V–O bond distances ranging from 1.98–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a see-saw-like geometry to four V+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three V+3.50+ atoms.
DOI: 10.17188/1287054
title: Materials Data on CsErZnSe3 by Materials Project

description: CsErZnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–3.98 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.87 Å) and two longer (2.88 Å) Er–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.45 Å) and two longer (2.57 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Er3+, and one Zn2+ atom.
DOI: 10.17188/1287055
title: Materials Data on V2O3 by Materials Project

description: V2O3 is Corundum structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.99–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded to four V3+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids.
DOI: 10.17188/1287056
title: Materials Data on Cr3O8 (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: 10.17188/1287058
title: Materials Data on MoO2 by Materials Project

description: MoO2 is Rutile structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 2.02–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1287059
title: Materials Data on VO2 by Materials Project

description: VO2 is beta Vanadium nitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms.
DOI: 10.17188/1287061
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 is Spinel-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.10 Å) and four longer (2.15 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.07 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.08 Å) and four longer (2.16 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.91 Å) and three longer (1.94 Å) Fe–O bond length. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.92 Å) and one longer (1.95 Å) Fe–O bond length. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1287062
title: Materials Data on Cr3O8 (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: 10.17188/1287064
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1287065
title: Materials Data on MnO2 (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: 10.17188/1287066
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1287067
title: Materials Data on WO3 (SG:191) 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: 10.17188/1287069
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Fe–O bond distances ranging from 2.06–2.29 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There is two shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids. In the eighth O2- site, O2- is bonded to five Fe+2.67+ atoms to form a mixture of edge and corner-sharing OFe5 square pyramids.