cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741851
title: Materials Data on Nb3WSe8 by Materials Project

description: NbWSe4(NbSe2)2 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two NbSe2 sheets oriented in the (1, 0, 0) direction and two NbWSe4 sheets oriented in the (1, 0, 0) direction. In each NbSe2 sheet, Nb+4.67+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+4.67+ atoms. In each NbWSe4 sheet, Nb+4.67+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two equivalent NbSe6 pentagonal pyramids and edges with four equivalent WSe6 pentagonal pyramids. There are four shorter (2.61 Å) and two longer (2.64 Å) Nb–Se bond lengths. W2+ is bonded to six Se2- atoms to form distorted WSe6 pentagonal pyramids that share edges with two equivalent WSe6 pentagonal pyramids and edges with four equivalent NbSe6 pentagonal pyramids. There are two shorter (2.56 Å) and four longer (2.59 Å) W–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one W2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.67+ and two equivalent W2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.67+ and two equivalent W2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one W2+ atom.
DOI: 10.17188/1741852
title: Materials Data on FeOF 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: 10.17188/1741853
title: Materials Data on In8PbN6 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: 10.17188/1741854
title: Materials Data on K2RbPrV2O8 by Materials Project

description: RbK2PrV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent PrO6 octahedra. There are six shorter (3.18 Å) and six longer (3.58 Å) Rb–O bond lengths. K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are one shorter (2.58 Å) and six longer (3.10 Å) K–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Pr–O bond lengths are 2.37 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PrO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Rb1+, one K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent K1+, one Pr3+, and one V5+ atom.
DOI: 10.17188/1741855
title: Materials Data on Al2O3 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: 10.17188/1741857
title: Materials Data on V13O16 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: 10.17188/1741858
title: Materials Data on Ta2Ti2(CuO4)3 by Materials Project

description: Cu3Ti2Ta2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Cu2+ atom.
DOI: 10.17188/1741860
title: Materials Data on HfZn2Ga by Materials Project

description: HfZn2Ga crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf, three equivalent Zn, and three equivalent Ga atoms to form distorted HfHf6Zn3Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnHf3Zn9 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Hf–Hf bond lengths are 2.99 Å. All Hf–Zn bond lengths are 2.96 Å. All Hf–Ga bond lengths are 2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Hf and nine Zn atoms to form distorted ZnHf3Zn9 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. There are three shorter (2.74 Å) and six longer (2.99 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to nine Zn and three equivalent Ga atoms to form distorted ZnZn9Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent GaHf3Zn3Ga6 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.99 Å. All Zn–Ga bond lengths are 2.84 Å. Ga is bonded to three equivalent Hf, three equivalent Zn, and six equivalent Ga atoms to form distorted GaHf3Zn3Ga6 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnZn9Ga3 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å.
DOI: 10.17188/1741861
title: Materials Data on La7Mn8O23 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: 10.17188/1741862
title: Materials Data on LiSi2Ir by Materials Project

description: LiIrSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiIrSi2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Si atoms. Both Li–Si bond lengths are 2.59 Å. Ir is bonded in a linear geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.24 Å. Si is bonded in a linear geometry to one Li and one Ir atom.
DOI: 10.17188/1741864
title: Materials Data on NaReO2 by Materials Project

description: NaReO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.35 Å. Re3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Re–O bond lengths. O2- is bonded to three equivalent Na1+ and two equivalent Re3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Re2 trigonal bipyramids.
DOI: 10.17188/1741865
title: Materials Data on Hf2FeCu by Materials Project

description: Hf2FeCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2FeCu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Fe and one Cu atom. The Hf–Fe bond length is 2.13 Å. The Hf–Cu bond length is 2.66 Å. Fe is bonded in a linear geometry to two equivalent Hf atoms. Cu is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1741866
title: Materials Data on La3As2BrO7 by Materials Project

description: La3As2O7Br crystallizes in the tetragonal P4_2/mnm 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 O2- atoms. There are two shorter (2.41 Å) and four longer (2.49 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.38–3.02 Å. The La–Br bond length is 3.14 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one As3+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one As3+ atom. Br1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms.
DOI: 10.17188/1741867
title: Materials Data on VCl2O by Materials Project

description: VOCl2 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two VOCl2 sheets oriented in the (0, 0, 1) direction. V4+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing VCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.69 Å) and one longer (2.05 Å) V–O bond length. All V–Cl bond lengths are 2.42 Å. O2- is bonded in a linear geometry to two equivalent V4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent V4+ atoms.
DOI: 10.17188/1741868
title: Materials Data on Mn2OF3 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: 10.17188/1741869
title: Materials Data on KDy(MoO4)2 by Materials Project

description: KDy(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.90 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.55 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Dy3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one Mo6+ atom.
DOI: 10.17188/1741870
title: Materials Data on LiMgCoF6 by Materials Project

description: LiMgCoF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MgF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–F bond distances ranging from 2.03–2.11 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–F bond distances ranging from 2.00–2.05 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.91 Å) and four longer (1.96 Å) Co–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom.
DOI: 10.17188/1741871
title: Materials Data on Ti2VTe4 by Materials Project

description: Ti2VTe4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent VTe6 octahedra, edges with two equivalent TiTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–Te bond distances ranging from 2.77–2.85 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Ti–Te bond distances ranging from 2.72–2.98 Å. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–Te bond distances ranging from 2.71–2.94 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ti3+ and two equivalent V2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ti3+ and one V2+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ti3+ and two equivalent V2+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ti3+ and one V2+ atom.
DOI: 10.17188/1741872
title: Materials Data on Li2VO3F 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: 10.17188/1741873
title: Materials Data on Mg2Ti3InS8 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: 10.17188/1741874
title: Materials Data on RbMg6Mo by Materials Project

description: RbMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to twelve Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.17–3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.40 Å. Both Mg–Mo bond lengths are 2.97 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of distorted face and corner-sharing MgRb2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.39 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Mo atoms. There are one shorter (3.06 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (2.85 Å) and one longer (3.46 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, ten Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.59 Å. Mo is bonded in a 8-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1741875
title: Materials Data on Nd2Si2PbS8 by Materials Project

description: Nd2PbSi2S8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.12 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.22 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Si–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Nd3+, two equivalent Pb2+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom.
DOI: 10.17188/1741876
title: Materials Data on Co3Os by Materials Project

description: OsCo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Os is bonded to twelve Co atoms to form OsCo12 cuboctahedra that share corners with four equivalent OsCo12 cuboctahedra, corners with eight equivalent CoCo8Os4 cuboctahedra, edges with eight equivalent OsCo12 cuboctahedra, edges with sixteen equivalent CoCo8Os4 cuboctahedra, faces with four equivalent OsCo12 cuboctahedra, and faces with fourteen CoCo8Os4 cuboctahedra. There are eight shorter (2.52 Å) and four longer (2.53 Å) Os–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Os and eight Co atoms to form CoCo8Os4 cuboctahedra that share corners with twelve equivalent CoCo8Os4 cuboctahedra, edges with eight equivalent OsCo12 cuboctahedra, edges with sixteen CoCo8Os4 cuboctahedra, faces with four equivalent OsCo12 cuboctahedra, and faces with fourteen CoCo8Os4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.53 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Os and eight equivalent Co atoms to form CoCo8Os4 cuboctahedra that share corners with four equivalent CoCo8Os4 cuboctahedra, corners with eight equivalent OsCo12 cuboctahedra, edges with twenty-four CoCo8Os4 cuboctahedra, faces with six equivalent OsCo12 cuboctahedra, and faces with twelve CoCo8Os4 cuboctahedra.