cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757564
title: Materials Data on Ca2Pr2MnNiO8 by Materials Project

description: Ca2Pr2MnNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.92 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.83 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.96–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Mn2+ atom.
DOI: 10.17188/1757565
title: Materials Data on KLiH2WO5 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: 10.17188/1757566
title: Materials Data on Mg2CuPt by Materials Project

description: Mg2PtCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2PtCu ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Pt and one Cu atom. The Mg–Pt bond length is 2.42 Å. The Mg–Cu bond length is 2.51 Å. Pt is bonded in a linear geometry to two equivalent Mg atoms. Cu is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1757567
title: Materials Data on La2InSi2 by Materials Project

description: La2InSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of La–Si bond distances ranging from 3.17–3.27 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of La–Si bond distances ranging from 3.09–3.20 Å. In2+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of In–Si bond distances ranging from 3.01–3.11 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, one In2+, and two Si4- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, two equivalent In2+, and one Si4- atom.
DOI: 10.17188/1757569
title: Materials Data on Pt2Rh2O5 by Materials Project

description: Rh2Pt2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rh3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.07 Å) and one longer (2.12 Å) Rh–O bond lengths. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pt–O bond lengths are 2.20 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Rh3+ and two equivalent Pt2+ atoms to form OPt2Rh2 tetrahedra that share corners with two equivalent OPt4Rh2 octahedra, corners with ten equivalent OPt2Rh2 tetrahedra, and edges with five equivalent OPt2Rh2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to two equivalent Rh3+ and four equivalent Pt2+ atoms to form OPt4Rh2 octahedra that share corners with four equivalent OPt4Rh2 octahedra, corners with eight equivalent OPt2Rh2 tetrahedra, and edges with four equivalent OPt4Rh2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1757570
title: Materials Data on MnNb(PO4)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: 10.17188/1757571
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. All Mn–O bond lengths are 1.96 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 2.02–2.16 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.04 Å) and two longer (2.06 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co+3.33+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Co+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1757572
title: Materials Data on Li2FeGeS4 by Materials Project

description: Li2FeGeS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.31 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.27 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one Ge4+ atom to form corner-sharing SLi2FeGe tetrahedra.
DOI: 10.17188/1757573
title: Materials Data on Y4CdPd by Materials Project

description: Y4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Y–Pd bond lengths are 2.89 Å. All Y–Cd bond lengths are 3.39 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Y–Pd bond lengths are 2.88 Å. Both Y–Cd bond lengths are 3.54 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Y–Pd bond lengths are 3.57 Å. Both Y–Cd bond lengths are 3.29 Å. Pd is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1757574
title: Materials Data on La3CrW(SO2)3 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: 10.17188/1757575
title: Materials Data on Cs2AgMoBr6 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: 10.17188/1757576
title: Materials Data on VO2F 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: 10.17188/1757577
title: Materials Data on Ba5(GeN3)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: 10.17188/1757578
title: Materials Data on Cr3B7IO13 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: 10.17188/1757579
title: Materials Data on Li7V3P8O29 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: 10.17188/1757580
title: Materials Data on Ce8GePd24 by Materials Project

description: (CePd3)8Ge crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one GePd6 octahedra. There are nine shorter (2.99 Å) and three longer (3.01 Å) Ce–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the third Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Ge atom. The Pd–Ge bond length is 2.52 Å. Ge is bonded to six equivalent Pd atoms to form GePd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.
DOI: 10.17188/1757581
title: Materials Data on Rb4PS3O16 by Materials Project

description: Rb4PS3O16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.33 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.39 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.33 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the third O site, O is bonded in a single-bond geometry to two Rb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the sixth O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom.
DOI: 10.17188/1757582
title: Materials Data on LiV4O5F7 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: 10.17188/1757584
title: Materials Data on CoNi(PS3)2 by Materials Project

description: CoNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CoNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Co–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent CoS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom.
DOI: 10.17188/1757585
title: Materials Data on SrEuTl2 by Materials Project

description: SrEuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sr–Tl bond lengths are 3.53 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Eu–Tl bond lengths are 3.53 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Eu atoms.
DOI: 10.17188/1757586
title: Materials Data on Er6Ti4Al43 by Materials Project

description: Er6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Ti, and fifteen Al atoms. The Er–Er bond length is 3.48 Å. The Er–Ti bond length is 3.49 Å. There are a spread of Er–Al bond distances ranging from 3.08–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Ti, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra.
DOI: 10.17188/1757587
title: Materials Data on CrC6N12(ClO3)3 by Materials Project

description: CrC6(N2O)6(ClO)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hypochlorous acid molecules and six CrC6(N2O)6 clusters. In each CrC6(N2O)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a 1-coordinate geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C4+ atom.
DOI: 10.17188/1757589
title: Materials Data on V6O5F19 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: 10.17188/1757590
title: Materials Data on Na3(CoO2)5 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: 10.17188/1757591
title: Materials Data on Li3Ni by Materials Project

description: Li3Ni is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four equivalent Ni atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Li–Ni bond lengths. Ni is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing NiLi12 cuboctahedra.
DOI: 10.17188/1757593
title: Materials Data on FeBi2PO8 by Materials Project

description: FeBi2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Bi4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Bi4+ atom.