cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674300
title: Materials Data on CsMgAs(H6O5)2 by Materials Project

description: CsMgAs(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent MgO6 octahedra. All Cs–O bond lengths are 3.66 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Mg–O bond lengths are 2.10 Å. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one As5+ and three equivalent H1+ atoms to form corner-sharing OAsH3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Mg2+, and two equivalent H1+ atoms.
DOI: 10.17188/1674301
title: Materials Data on CrP4O11 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: 10.17188/1674302
title: Materials Data on MgAl by Materials Project

description: MgAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Al atoms to form MgMg6Al6 cuboctahedra that share corners with eighteen equivalent MgMg6Al6 cuboctahedra, edges with six equivalent MgMg6Al6 cuboctahedra, edges with twelve equivalent AlMg6Al6 cuboctahedra, faces with eight equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Al bond lengths are 3.02 Å. Al is bonded to six equivalent Mg and six equivalent Al atoms to form distorted AlMg6Al6 cuboctahedra that share corners with eighteen equivalent AlMg6Al6 cuboctahedra, edges with six equivalent AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, faces with eight equivalent AlMg6Al6 cuboctahedra, and faces with twelve equivalent MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 3.02 Å.
DOI: 10.17188/1674303
title: Materials Data on CrHg3(SO2)2 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: 10.17188/1674304
title: Materials Data on LiFe4(BO3)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: 10.17188/1674305
title: Materials Data on Rb3P(W3O10)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: 10.17188/1674306
title: Materials Data on Ba2Mg2MnF10 by Materials Project

description: Ba2Mg2MnF10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent BaF12 cuboctahedra, corners with two equivalent MnF6 octahedra, an edgeedge with one BaF12 cuboctahedra, edges with two equivalent MgF6 octahedra, faces with two equivalent MnF6 octahedra, and faces with three equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ba–F bond distances ranging from 2.79–3.10 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with two equivalent MnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and edges with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mg–F bond distances ranging from 1.99–2.02 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with four MgF6 octahedra, and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Mg–F bond distances ranging from 1.95–2.06 Å. Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent BaF12 cuboctahedra, corners with three MgF6 octahedra, an edgeedge with one MnF6 octahedra, and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–50°. There are a spread of Mn–F bond distances ranging from 2.06–2.36 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Ba2+ and one Mg2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Mg2+ atoms. In the fifth F1- site, F1- is bonded in a distorted L-shaped geometry to one Ba2+ and two equivalent Mg2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to four Ba2+ and two equivalent Mg2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one Mn2+ atom.
DOI: 10.17188/1674307
title: Materials Data on Sr2HfFeO6 by Materials Project

description: Sr2FeHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent HfO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.85 Å. Hf is bonded to six equivalent O atoms to form HfO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.05 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.97 Å. O is bonded in a distorted linear geometry to four equivalent Sr, one Hf, and one Fe atom.
DOI: 10.17188/1674311
title: Materials Data on PmY3 by Materials Project

description: PmY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Y atoms to form PmY12 cuboctahedra that share corners with four equivalent PmY12 cuboctahedra, corners with eight equivalent YPm4Y8 cuboctahedra, edges with eight equivalent PmY12 cuboctahedra, edges with sixteen equivalent YPm4Y8 cuboctahedra, faces with four equivalent PmY12 cuboctahedra, and faces with fourteen YPm4Y8 cuboctahedra. All Pm–Y bond lengths are 3.60 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pm and eight Y atoms to form YPm4Y8 cuboctahedra that share corners with twelve equivalent YPm4Y8 cuboctahedra, edges with eight equivalent PmY12 cuboctahedra, edges with sixteen YPm4Y8 cuboctahedra, faces with four equivalent PmY12 cuboctahedra, and faces with fourteen YPm4Y8 cuboctahedra. All Y–Y bond lengths are 3.60 Å. In the second Y site, Y is bonded to four equivalent Pm and eight equivalent Y atoms to form YPm4Y8 cuboctahedra that share corners with four equivalent YPm4Y8 cuboctahedra, corners with eight equivalent PmY12 cuboctahedra, edges with twenty-four YPm4Y8 cuboctahedra, faces with six equivalent PmY12 cuboctahedra, and faces with twelve YPm4Y8 cuboctahedra.
DOI: 10.17188/1674313
title: Materials Data on NdCoSbPbO6 by Materials Project

description: NdCoPbSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.87 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Co–O bond distances ranging from 2.11–2.20 Å. Pb2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.91 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Co2+, two equivalent Pb2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, one Co2+, one Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Co2+, one Pb2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Co2+, one Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Nd3+, one Co2+, one Pb2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Co2+, two equivalent Pb2+, and one Sb5+ atom.
DOI: 10.17188/1674315
title: Materials Data on PBr2 by Materials Project

description: P(Br)2 is High Pressure Cadmuum Telluride structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one bromine molecule and one phosphine molecule.
DOI: 10.17188/1674316
title: Materials Data on Sr2MgZn2Sn2(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1674317
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 is Molybdenite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent CaI6 pentagonal pyramids and edges with four equivalent CaI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.33 Å. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent SrI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, edges with two equivalent SrI6 octahedra, and edges with two equivalent CaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–75°. There are a spread of Ca–I bond distances ranging from 3.17–3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1674318
title: Materials Data on Li2CoSiO4 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: 10.17188/1674319
title: Materials Data on Nd5Mg by Materials Project

description: MgNd5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Nd atoms. There are a spread of Mg–Nd bond distances ranging from 3.49–3.60 Å. There are five inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form NdNd12 cuboctahedra that share corners with eighteen NdNd12 cuboctahedra, edges with ten NdNd8Mg4 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.60–3.73 Å. In the second Nd site, Nd is bonded to four equivalent Mg and eight Nd atoms to form a mixture of distorted face, edge, and corner-sharing NdNd8Mg4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.48–3.70 Å. In the third Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form a mixture of face, edge, and corner-sharing NdNd10Mg2 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.58–3.70 Å. In the fourth Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form NdNd10Mg2 cuboctahedra that share corners with twelve NdNd10Mg2 cuboctahedra, edges with fifteen NdNd12 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are two shorter (3.70 Å) and two longer (3.74 Å) Nd–Nd bond lengths. In the fifth Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with twelve NdNd10Mg2 cuboctahedra, edges with fifteen NdNd8Mg4 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. Both Nd–Nd bond lengths are 3.70 Å.
DOI: 10.17188/1674320
title: Materials Data on AlSi5(CO6)2 by Materials Project

description: (C)2AlSi5O12 is Keatite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two ethyne molecules and one AlSi5O12 framework. In the AlSi5O12 framework, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.73 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1674321
title: Materials Data on Na2GeS3O7 by Materials Project

description: Na2GeS3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2GeS3O7 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.63 Å. Ge4+ is bonded in a single-bond geometry to one O2- atom. The Ge–O bond length is 1.94 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 2.51 Å. In the second S+2.67+ site, S+2.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.66 Å) S–O bond length. In the third S+2.67+ site, S+2.67+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one O2- atom. The O–O bond length is 1.41 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S+2.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one S+2.67+, and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S+2.67+ and one O2- atom.
DOI: 10.17188/1674323
title: Materials Data on Li3Cr3CoO8 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: 10.17188/1674324
title: Materials Data on Li2Ni3TeO8 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: 10.17188/1674325
title: Materials Data on SiS2 by Materials Project

description: SiS2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one SiS2 sheet oriented in the (0, 0, 1) direction. Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.14–2.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1674326
title: Materials Data on Sr5CaCu4(BiO2)4 by Materials Project

description: Sr5CaCu4(BiO2)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to three Bi and four O atoms. There are one shorter (3.61 Å) and two longer (3.96 Å) Sr–Bi bond lengths. There are two shorter (2.47 Å) and two longer (2.50 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 4-coordinate geometry to three Bi and four O atoms. There are one shorter (3.57 Å) and two longer (3.97 Å) Sr–Bi bond lengths. There are two shorter (2.50 Å) and two longer (2.53 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.67 Å) Sr–O bond lengths. Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.64 Å) Ca–O bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and three Bi atoms. There are one shorter (3.15 Å) and two longer (3.36 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and three Bi atoms. The Bi–Bi bond length is 3.11 Å. There are two inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two Cu atoms to form a mixture of edge, corner, and face-sharing OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O site, O is bonded to three Sr, one Ca, and two Cu atoms to form a mixture of edge, corner, and face-sharing OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1674327
title: Materials Data on Fe2P2O7 by Materials Project

description: Fe2P2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.72 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.56 Å. There are two inequivalent P5+ sites. In the first 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 1.52–1.59 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 1.53–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom.