cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739504
title: Materials Data on CsY(BH4)4 by Materials Project

description: CsY(BH4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent H+0.50+ atoms. There are four shorter (3.19 Å) and four longer (3.36 Å) Cs–H bond lengths. Y3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are eight shorter (2.35 Å) and four longer (2.36 Å) Y–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom.
DOI: 10.17188/1739505
title: Materials Data on RbGd(WO4)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: 10.17188/1739506
title: Materials Data on EuInO3 by Materials Project

description: EuInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.76 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.64 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one In3+ atom to form OEu3In tetrahedra that share corners with ten OEu3In tetrahedra, corners with two equivalent OEuIn3 trigonal pyramids, edges with three equivalent OEu3In tetrahedra, and edges with two equivalent OEuIn3 trigonal pyramids. In the second O2- site, O2- is bonded to three Eu3+ and one In3+ atom to form OEu3In tetrahedra that share corners with ten OEu3In tetrahedra, corners with four equivalent OEuIn3 trigonal pyramids, edges with three equivalent OEu3In tetrahedra, and an edgeedge with one OEuIn3 trigonal pyramid. In the third O2- site, O2- is bonded to one Eu3+ and three equivalent In3+ atoms to form distorted OEuIn3 trigonal pyramids that share corners with six equivalent OEu3In tetrahedra, corners with six equivalent OEuIn3 trigonal pyramids, and edges with three equivalent OEu3In tetrahedra. In the fourth O2- site, O2- is bonded to one Eu3+ and three equivalent In3+ atoms to form distorted OEuIn3 trigonal pyramids that share corners with six equivalent OEu3In tetrahedra, corners with six OEuIn3 trigonal pyramids, and edges with three equivalent OEu3In tetrahedra.
DOI: 10.17188/1739507
title: Materials Data on Li5Mn3(SnO5)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: 10.17188/1739508
title: Materials Data on V(FeSe2)2 by Materials Project

description: V(FeSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.53 Å) and four longer (2.54 Å) V–Se bond lengths. Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.41–2.79 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three equivalent Fe3+ atoms.
DOI: 10.17188/1739509
title: Materials Data on V2Cu3(Bi2O7)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: 10.17188/1739510
title: Materials Data on Mn2CrSi by Materials Project

description: Mn2CrSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mn2CrSi ribbons oriented in the (0, 1, 0) direction. Cr is bonded in a linear geometry to two equivalent Mn atoms. Both Cr–Mn bond lengths are 2.77 Å. Mn is bonded in a linear geometry to one Cr and one Si atom. The Mn–Si bond length is 2.32 Å. Si is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1739511
title: Materials Data on TiC4NO10 by Materials Project

description: Ti(CO2)4NO2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of one NO2 ribbon oriented in the (0, 0, 1) direction and one Ti(CO2)4 framework. In the NO2 ribbon, N1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All N–O bond lengths are 1.82 Å. O2- is bonded in a 3-coordinate geometry to two equivalent N1+ and one O2- atom. The O–O bond length is 1.42 Å. In the Ti(CO2)4 framework, Ti3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.03 Å) and four longer (2.29 Å) Ti–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ti3+ and one C4+ atom.
DOI: 10.17188/1739514
title: Materials Data on TbMgPd by Materials Project

description: MgTbPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to six equivalent Tb and four Pd atoms. There are two shorter (3.27 Å) and four longer (3.37 Å) Mg–Tb bond lengths. There are two shorter (2.73 Å) and two longer (2.90 Å) Mg–Pd bond lengths. Tb is bonded in a 5-coordinate geometry to six equivalent Mg and five Pd atoms. There are four shorter (3.03 Å) and one longer (3.11 Å) Tb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tb atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.
DOI: 10.17188/1739515
title: Materials Data on ZnCu2SiSe4 by Materials Project

description: Cu2ZnSiSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SiSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SiSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SiSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Si–Se bond lengths are 2.34 Å. Se2- is bonded to two Cu1+, one Zn2+, and one Si4+ atom to form corner-sharing SeZnCu2Si tetrahedra.
DOI: 10.17188/1739516
title: Materials Data on SrBrCl by Materials Project

description: SrBrCl is Cotunnite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to four equivalent Br1- and three equivalent Cl1- atoms. There are a spread of Sr–Br bond distances ranging from 3.17–3.24 Å. There are one shorter (2.93 Å) and two longer (2.98 Å) Sr–Cl bond lengths. Br1- is bonded to four equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing BrSr4 tetrahedra. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1739517
title: Materials Data on Na3(CO4)2 by Materials Project

description: Na3(CO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.59 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.82 Å. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one C atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Na and one C atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom.
DOI: 10.17188/1739518
title: Materials Data on ThN3O14 by Materials Project

description: ThN2O9NO3O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four nitric acid molecules, and two ThN2O9 clusters. In each ThN2O9 cluster, Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.12–2.99 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent Th atoms.
DOI: 10.17188/1739519
title: Materials Data on KNpO3 by Materials Project

description: KNpO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent NpO6 octahedra. All K–O bond lengths are 3.04 Å. Np5+ is bonded to six equivalent O2- atoms to form NpO6 octahedra that share corners with six equivalent NpO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.15 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Np5+ atoms.
DOI: 10.17188/1739520
title: Materials Data on CoC4(NCl2)2 by Materials Project

description: CoCl4(C2N)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2N clusters and four CoCl4 clusters. In each C2N cluster, there are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.30 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In each CoCl4 cluster, Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Co–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1739521
title: Materials Data on Sr2AlTlV2O7 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: 10.17188/1739522
title: Materials Data on NaBeSi3O8 by Materials Project

description: NaBeSi3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.69 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Be, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms.
DOI: 10.17188/1739523
title: Materials Data on Hg by Materials Project

description: Hg crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Hg sheets oriented in the (1, 0, 0) direction. Hg is bonded in a 1-coordinate geometry to three equivalent Hg atoms. There are one shorter (3.24 Å) and two longer (3.35 Å) Hg–Hg bond lengths.
DOI: 10.17188/1739524
title: Materials Data on Li(TiTe2)5 by Materials Project

description: Li(TiTe2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with twelve TiTe6 octahedra and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–Te bond distances ranging from 2.82–2.84 Å. There are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with three equivalent LiTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–Te bond distances ranging from 2.77–2.80 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent LiTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.78 Å) and two longer (2.80 Å) Ti–Te bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, edges with six TiTe6 octahedra, and a faceface with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–Te bond distances ranging from 2.78–2.83 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms.
DOI: 10.17188/1739525
title: Materials Data on MgHg4Te5 by Materials Project

description: MgHg4Te5 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Mg–Te bond lengths are 2.83 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight HgTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) Hg–Te bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the third Te2- site, Te2- is bonded to two equivalent Mg2+ and two equivalent Hg2+ atoms to form corner-sharing TeMg2Hg2 tetrahedra.
DOI: 10.17188/1739527
title: Materials Data on VH16C6N6O7F2 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: 10.17188/1739528
title: Materials Data on SmHO2 by Materials Project

description: SmO(OH) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–O bond distances ranging from 2.27–2.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sm3+ atoms.
DOI: 10.17188/1739530
title: Materials Data on Li3CuN2 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: 10.17188/1739532
title: Materials Data on LiMo(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: 10.17188/1739533
title: Materials Data on CeP4NO12 by Materials Project

description: (Ce(PO3)4)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Ce(PO3)4 framework. In the Ce(PO3)4 framework, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.43 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 1.50–1.61 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 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom.