cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197191
title: Materials Data on UTl3 by Materials Project

description: UTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent Tl atoms to form UTl12 cuboctahedra that share corners with twelve equivalent UTl12 cuboctahedra, edges with twenty-four equivalent TlU4Tl8 cuboctahedra, faces with six equivalent UTl12 cuboctahedra, and faces with twelve equivalent TlU4Tl8 cuboctahedra. All U–Tl bond lengths are 3.37 Å. Tl is bonded to four equivalent U and eight equivalent Tl atoms to form TlU4Tl8 cuboctahedra that share corners with twelve equivalent TlU4Tl8 cuboctahedra, edges with eight equivalent UTl12 cuboctahedra, edges with sixteen equivalent TlU4Tl8 cuboctahedra, faces with four equivalent UTl12 cuboctahedra, and faces with fourteen equivalent TlU4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å.
DOI: 10.17188/1197192
title: Materials Data on FePd3 by Materials Project

description: Pd3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Pd atoms to form FePd12 cuboctahedra that share corners with twelve equivalent FePd12 cuboctahedra, edges with twenty-four equivalent PdFe4Pd8 cuboctahedra, faces with six equivalent FePd12 cuboctahedra, and faces with twelve equivalent PdFe4Pd8 cuboctahedra. All Fe–Pd bond lengths are 2.75 Å. Pd is bonded to four equivalent Fe and eight equivalent Pd atoms to form PdFe4Pd8 cuboctahedra that share corners with twelve equivalent PdFe4Pd8 cuboctahedra, edges with eight equivalent FePd12 cuboctahedra, edges with sixteen equivalent PdFe4Pd8 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with fourteen equivalent PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.75 Å.
DOI: 10.17188/1197193
title: Materials Data on KMnAs by Materials Project

description: KMnAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are four shorter (3.40 Å) and one longer (3.84 Å) K–As bond lengths. Mn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing MnAs4 tetrahedra. All Mn–As bond lengths are 2.58 Å. As3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1197194
title: Materials Data on F2 by Materials Project

description: F2 crystallizes in the cubic Pm-3n space group. The structure is zero-dimensional and consists of eight hydrofluoric acid molecules. F is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1197195
title: Materials Data on Eu(SiIr)2 by Materials Project

description: EuIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Eu–Si bond lengths are 3.19 Å. Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Ir3+, and one Si4- atom. The Si–Si bond length is 2.59 Å.
DOI: 10.17188/1197196
title: Materials Data on Fe3SnC by Materials Project

description: Fe3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All Fe–Sn bond lengths are 2.75 Å. Both Fe–C bond lengths are 1.95 Å. Sn is bonded to twelve equivalent Fe atoms to form SnFe12 cuboctahedra that share corners with twelve equivalent SnFe12 cuboctahedra, faces with six equivalent SnFe12 cuboctahedra, and faces with eight equivalent CFe6 octahedra. C is bonded to six equivalent Fe atoms to form CFe6 octahedra that share corners with six equivalent CFe6 octahedra and faces with eight equivalent SnFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1197197
title: Materials Data on MnSiIr by Materials Project

description: MnIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Mn–Ir bond distances ranging from 2.80–2.94 Å. There are a spread of Mn–Si bond distances ranging from 2.63–2.69 Å. Ir is bonded in a 4-coordinate geometry to six equivalent Mn and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.36–2.44 Å. Si is bonded in a 9-coordinate geometry to five equivalent Mn and four equivalent Ir atoms.
DOI: 10.17188/1197198
title: Materials Data on Nb3PbS6 by Materials Project

description: Nb3PbS6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.51 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Pb–S bond lengths are 2.94 Å. S2- is bonded in a 4-coordinate geometry to three Nb+3.33+ and one Pb2+ atom.
DOI: 10.17188/1197199
title: Materials Data on SmIn2Ir by Materials Project

description: SmIrIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 3-coordinate geometry to three equivalent Ir and ten equivalent In atoms. There are one shorter (3.00 Å) and two longer (3.08 Å) Sm–Ir bond lengths. There are a spread of Sm–In bond distances ranging from 3.35–3.51 Å. Ir is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent In atoms. There are two shorter (2.81 Å) and four longer (2.83 Å) Ir–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Sm and three equivalent Ir atoms.
DOI: 10.17188/1197200
title: Materials Data on Nd3TlC by Materials Project

description: Nd3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Nd3Tl framework. In the Nd3Tl framework, Nd is bonded in a linear geometry to two equivalent Tl atoms. Both Nd–Tl bond lengths are 2.91 Å. Tl is bonded to six equivalent Nd atoms to form corner-sharing TlNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1197201
title: Materials Data on VCu3Se4 by Materials Project

description: Cu3VSe4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.37 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded to one V5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeVCu3 tetrahedra.
DOI: 10.17188/1197202
title: Materials Data on UO3 by Materials Project

description: UO3 is Cementite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms.
DOI: 10.17188/1197203
title: Materials Data on CuAs2 by Materials Project

description: CuAs2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent As+0.50- atoms to form CuAs6 octahedra that share corners with eight equivalent CuAs6 octahedra, corners with six equivalent AsCu3As tetrahedra, and edges with two equivalent CuAs6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.44 Å) and four longer (2.49 Å) Cu–As bond lengths. As+0.50- is bonded to three equivalent Cu1+ and one As+0.50- atom to form distorted AsCu3As tetrahedra that share corners with three equivalent CuAs6 octahedra, corners with thirteen equivalent AsCu3As tetrahedra, and an edgeedge with one AsCu3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The As–As bond length is 2.48 Å.
DOI: 10.17188/1197204
title: Materials Data on NpAs by Materials Project

description: NpAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing NpAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–As bond lengths are 2.91 Å. As3- is bonded to six equivalent Np3+ atoms to form a mixture of edge and corner-sharing AsNp6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1197205
title: Materials Data on Cu3TeO6 by Materials Project

description: Cu3TeO6 is Hausmannite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.99 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cu2+ and one Te6+ atom.
DOI: 10.17188/1197206
title: Materials Data on VRu3C by Materials Project

description: VCRu3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent Ru atoms to form VRu12 cuboctahedra that share corners with twelve equivalent VRu12 cuboctahedra, faces with six equivalent VRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All V–Ru bond lengths are 2.83 Å. Ru is bonded in a distorted linear geometry to four equivalent V and two equivalent C atoms. Both Ru–C bond lengths are 2.00 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent VRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1197207
title: Materials Data on Pd3(PbS)2 by Materials Project

description: Pd3(PbS)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.93 Å) and two longer (3.04 Å) Pd–Pb bond lengths. Both Pd–S bond lengths are 2.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Pd and two equivalent S atoms to form corner-sharing PbPd6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.11 Å. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Pd atoms. S is bonded in a 4-coordinate geometry to three equivalent Pd and one Pb atom.
DOI: 10.17188/1197208
title: Materials Data on FeCu2Sn by Materials Project

description: FeCu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms. All Fe–Cu bond lengths are 2.66 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.66 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1197209
title: Materials Data on Dy2InAu2 by Materials Project

description: Dy2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.95 Å) and four longer (3.04 Å) Dy–Au bond lengths. All Dy–In bond lengths are 3.50 Å. Au is bonded in a 9-coordinate geometry to six equivalent Dy, one Au, and two equivalent In atoms. The Au–Au bond length is 2.91 Å. Both Au–In bond lengths are 3.14 Å. In is bonded to eight equivalent Dy and four equivalent Au atoms to form a mixture of face and corner-sharing InDy8Au4 cuboctahedra.
DOI: 10.17188/1197210
title: Materials Data on Ba2Lu(CuO2)3 by Materials Project

description: LuBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.99 Å) Ba–O bond lengths. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.38 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.66 Å) Cu–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+, two equivalent Lu3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.
DOI: 10.17188/1197211
title: Materials Data on Gd(Sn3Ru2)2 by Materials Project

description: Gd(Ru2Sn3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Ru and twelve Sn atoms. All Gd–Ru bond lengths are 3.29 Å. There are a spread of Gd–Sn bond distances ranging from 3.38–3.78 Å. Ru is bonded in a 7-coordinate geometry to one Gd and six Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.60–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Gd and four equivalent Ru atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Gd and four equivalent Ru atoms.
DOI: 10.17188/1197212
title: Materials Data on TiSb by Materials Project

description: TiSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing TiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ti–Sb bond lengths are 2.81 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Ti3+ atoms.
DOI: 10.17188/1197213
title: Materials Data on Pr2InPd2 by Materials Project

description: Pr2Pd2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.96 Å) and four longer (3.12 Å) Pr–Pd bond lengths. All Pr–In bond lengths are 3.52 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Pr, one Pd, and two equivalent In atoms. The Pd–Pd bond length is 2.83 Å. Both Pd–In bond lengths are 3.11 Å. In is bonded to eight equivalent Pr and four equivalent Pd atoms to form a mixture of corner and face-sharing InPr8Pd4 cuboctahedra.
DOI: 10.17188/1197214
title: Materials Data on CeCrS3 by Materials Project

description: CeCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.23 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ce3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SCe4Cr square pyramids.
DOI: 10.17188/1197215
title: Materials Data on PrLuO3 by Materials Project

description: PrLuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Lu–O bond distances ranging from 2.19–2.23 Å. Pr3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–3.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form distorted corner-sharing OPr2Lu2 trigonal pyramids.
DOI: 10.17188/1197216
title: Materials Data on NiAs2 by Materials Project

description: NiAs2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent As1- atoms to form NiAs6 octahedra that share corners with twelve equivalent NiAs6 octahedra and corners with six equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ni–As bond lengths are 2.40 Å. As1- is bonded to three equivalent Ni2+ and one As1- atom to form distorted AsNi3As trigonal pyramids that share corners with three equivalent NiAs6 octahedra and corners with fifteen equivalent AsNi3As trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The As–As bond length is 2.47 Å.
DOI: 10.17188/1197217
title: Materials Data on Y4GaCo4 by Materials Project

description: Y4Co4Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.86–2.97 Å. There are two shorter (3.21 Å) and one longer (3.28 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.86–3.08 Å. The Y–Ga bond length is 3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.32 Å. Both Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. The Co–Co bond length is 2.28 Å. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted face and edge-sharing GaY8Co4 cuboctahedra.
DOI: 10.17188/1197218
title: Materials Data on Ba3NaIr2O9 by Materials Project

description: Ba3NaIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Na–O bond lengths are 2.27 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.98–3.04 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.98 Å) and six longer (2.99 Å) Ba–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.91 Å) and three longer (2.06 Å) Ir–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Na, four Ba, and one Ir atom. In the second O site, O is bonded to four Ba and two equivalent Ir atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1197219
title: Materials Data on CeCo4B by Materials Project

description: CeCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Ce–Co bond lengths are 2.89 Å. All Ce–B bond lengths are 2.88 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ce–Co bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. All Co–Co bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Co atoms.
DOI: 10.17188/1197220
title: Materials Data on Ba2CePtO6 by Materials Project

description: Ba2PtCeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CeO6 octahedra, and faces with four equivalent PtO6 octahedra. All Ba–O bond lengths are 3.01 Å. Ce3+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.22 Å. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent CeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ce3+, and one Pt5+ atom.