cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205888
title: Materials Data on Ca2FeReO6 by Materials Project

description: Ca2FeReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Re–O bond distances ranging from 1.93–1.97 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Re5+, and one Fe3+ atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Re5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Re5+, and one Fe3+ atom.
DOI: 10.17188/1205892
title: Materials Data on Nd(CuGe)2 by Materials Project

description: NdCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All Nd–Cu bond lengths are 3.31 Å. All Nd–Ge bond lengths are 3.19 Å. Cu is bonded to four equivalent Nd and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing CuNd4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.46 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1205893
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 is Hausmannite structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four 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 a spread of Fe–O bond distances ranging from 2.09–2.17 Å. In the second 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 53–59°. There is two shorter (1.91 Å) and two longer (1.96 Å) Fe–O bond length. 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 a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the fourth 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 55–58°. There is two shorter (1.90 Å) and two longer (1.98 Å) Fe–O bond length. There are four 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 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.
DOI: 10.17188/1205906
title: Materials Data on Tb3(CuSi)4 by Materials Project

description: Tb3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.96 Å) and four longer (3.00 Å) Tb–Si bond lengths. In the second Tb3+ site, Tb3+ is bonded to six Si4- atoms to form edge-sharing TbSi6 octahedra. There are four shorter (2.93 Å) and two longer (2.97 Å) Tb–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Si bond distances ranging from 2.45–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Tb3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Tb3+ and six equivalent Cu+1.75+ atoms.
DOI: 10.17188/1205907
title: Materials Data on FeP2O7 by Materials Project

description: FeP2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–49°. There is three shorter (1.53 Å) and one longer (1.61 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a linear geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1205911
title: Materials Data on SrIr2 by Materials Project

description: SrIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Sr–Ir bond lengths are 3.22 Å. Ir is bonded to six equivalent Sr and six equivalent Ir atoms to form a mixture of face, edge, and corner-sharing IrSr6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å.
DOI: 10.17188/1205912
title: Materials Data on Ta2Te2O9 by Materials Project

description: Ta2Te2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.92 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.
DOI: 10.17188/1205921
title: Materials Data on Li2Fe(PO4)2 by Materials Project

description: Li2Fe(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Fe, and one P atom.
DOI: 10.17188/1205922
title: Materials Data on Li2Fe(PO3)4 by Materials Project

description: Li2Fe(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.21 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 a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1205923
title: Materials Data on Fe3(PO4)4 by Materials Project

description: Fe3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.00 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–33°. All P–O bond lengths are 1.54 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1205924
title: Materials Data on Th3B2C3 by Materials Project

description: Th3B2C3 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Th3B2C3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six C4- atoms to form ThC6 octahedra that share corners with four equivalent ThC6 octahedra, edges with four equivalent ThC6 octahedra, and edges with eight equivalent ThC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.66 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded to five C4- atoms to form ThC5 square pyramids that share corners with five equivalent ThC5 square pyramids, edges with four equivalent ThC6 octahedra, and edges with four equivalent ThC5 square pyramids. There are a spread of Th–C bond distances ranging from 2.65–2.76 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.51 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Th4+ atoms to form a mixture of corner and edge-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Th4+ and one B atom to form distorted CTh5B octahedra that share corners with five equivalent CTh5B octahedra and edges with eight CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1205929
title: Materials Data on DyBRh3 by Materials Project

description: DyRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Rh atoms to form DyRh12 cuboctahedra that share corners with twelve equivalent DyRh12 cuboctahedra, faces with six equivalent DyRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Dy–Rh bond lengths are 2.98 Å. Rh is bonded to four equivalent Dy and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhDy4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.10 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent DyRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1205931
title: Materials Data on Li3Fe2(PO4)3 (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: 10.17188/1205933
title: Materials Data on LiFeP2O7 by Materials Project

description: LiFeP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.70 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.48 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 three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1205945
title: Materials Data on TbB2Ru3 by Materials Project

description: TbRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Tb, twelve equivalent Ru, and six equivalent B atoms. Both Tb–Tb bond lengths are 3.04 Å. All Tb–Ru bond lengths are 3.15 Å. All Tb–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Tb and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ru atoms.
DOI: 10.17188/1205948
title: Materials Data on BaCeO3 by Materials Project

description: BaCeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are two shorter (2.26 Å) and four longer (2.27 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ce4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1205951
title: Materials Data on Fe5(P3O11)2 by Materials Project

description: Fe5(P3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 1.97–2.45 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.49 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.80+ and one P5+ atom.