cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754340
title: Materials Data on CaYMg6 by Materials Project

description: CaMg6Y is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with twenty-four MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with twelve MgCa2Y2Mg8 cuboctahedra. There are eight shorter (3.36 Å) and four longer (3.37 Å) Ca–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. Both Mg–Y bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.28 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with twenty-four MgCa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with twelve MgCa2Y2Mg8 cuboctahedra.
DOI: 10.17188/1754341
title: Materials Data on Er5Co19P12 by Materials Project

description: Er5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent P3- atoms to form distorted ErP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent ErP6 pentagonal pyramids. There are three shorter (2.80 Å) and three longer (2.81 Å) Er–P bond lengths. In the second Er3+ site, Er3+ is bonded to six P3- atoms to form distorted ErP6 pentagonal pyramids that share corners with four equivalent ErP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent ErP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent ErP6 pentagonal pyramids. There are a spread of Er–P bond distances ranging from 2.82–2.87 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four ErP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three ErP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.33 Å. In the second Co+1.11+ site, Co+1.11+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.21 Å) and four longer (2.58 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ErP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three ErP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.21–2.34 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight ErP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent ErP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.22 Å) Co–P bond lengths. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.16 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Er3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Er3+ and seven Co+1.11+ atoms.
DOI: 10.17188/1754342
title: Materials Data on Pr2CuS2O by Materials Project

description: Pr2CuS2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Pr2CuS2O ribbon oriented in the (0, 0, 1) direction. Pr is bonded in a distorted linear geometry to one S and one O atom. The Pr–S bond length is 2.74 Å. The Pr–O bond length is 2.16 Å. Cu is bonded in a linear geometry to two equivalent S atoms. Both Cu–S bond lengths are 2.08 Å. S is bonded in a linear geometry to one Pr and one Cu atom. O is bonded in a linear geometry to two equivalent Pr atoms.
DOI: 10.17188/1754343
title: Materials Data on Sr2ZnP2F by Materials Project

description: Sr2ZnP2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2ZnP2F ribbon oriented in the (0, 0, 1) direction. Sr2+ is bonded in a distorted linear geometry to one P+2.50- and one F1- atom. The Sr–P bond length is 2.91 Å. The Sr–F bond length is 2.29 Å. Zn2+ is bonded in a linear geometry to two equivalent P+2.50- atoms. Both Zn–P bond lengths are 2.22 Å. P+2.50- is bonded in a linear geometry to one Sr2+ and one Zn2+ atom. F1- is bonded in a linear geometry to two equivalent Sr2+ atoms.
DOI: 10.17188/1754344
title: Materials Data on ErCuSb2 by Materials Project

description: ErCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.15 Å) and four longer (3.25 Å) Er–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.68 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.03 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1754345
title: Materials Data on Rb2LiTmCl6 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: 10.17188/1754346
title: Materials Data on Ca5CdN4 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: 10.17188/1754347
title: Materials Data on Nb3(IrSe5)2 by Materials Project

description: Nb3(IrSe5)2 is Calaverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb3(IrSe5)2 sheet oriented in the (0, 1, -1) direction. there are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share edges with three NbSe6 octahedra and edges with three equivalent IrSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.80 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with four equivalent IrSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.58–2.68 Å. Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.52–2.59 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.67+ and one Ir3+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.67+ and one Ir3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one Ir3+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb+4.67+ and two equivalent Ir3+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb+4.67+ and one Ir3+ atom.
DOI: 10.17188/1754348
title: Materials Data on PrIClO13 by Materials Project

description: PrO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one PrO7I sheet oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the PrO7I sheet, Pr is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.88 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (2.00 Å) and one longer (2.03 Å) O–I bond lengths. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.80 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Pr and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Pr and one O atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.94 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.
DOI: 10.17188/1754349
title: Materials Data on Na3WO4F 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: 10.17188/1754350
title: Materials Data on Pr3Pd4 by Materials Project

description: Pd4Pr3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Pr–Pd bond distances ranging from 2.96–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pr atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Pr atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Pr and three equivalent Pd atoms. There are one shorter (2.97 Å) and two longer (3.07 Å) Pd–Pd bond lengths.
DOI: 10.17188/1754351
title: Materials Data on Ba2TbTaO6 by Materials Project

description: Ba2TbTaO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TbO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.21 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. All Tb–O bond lengths are 2.28 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Tb3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Tb3+, and one Ta5+ atom.
DOI: 10.17188/1754352
title: Materials Data on La3Fe2S7 by Materials Project

description: La3Fe2S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.26 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.24 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.26 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Fe+2.50+ atom.
DOI: 10.17188/1754353
title: Materials Data on K8Rh3(Br9O5)2 by Materials Project

description: K8Rh3(O5Br9)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to one O2- and seven Br atoms. The K–O bond length is 3.38 Å. There are a spread of K–Br bond distances ranging from 3.27–3.51 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to two O2- and two Br atoms. There are one shorter (3.10 Å) and one longer (3.46 Å) K–O bond lengths. There are one shorter (3.43 Å) and one longer (3.48 Å) K–Br bond lengths. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. All Rh–Br bond lengths are 2.52 Å. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Rh–Br bond distances ranging from 2.43–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.65 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two O2- atoms. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to four K1+ and one Rh4+ atom. In the second Br site, Br is bonded in a single-bond geometry to one K1+ and one Rh4+ atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fourth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fifth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the sixth Br site, Br is bonded in a single-bond geometry to one Rh4+ atom. In the seventh Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the eighth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom.
DOI: 10.17188/1754354
title: Materials Data on Cr2PbN4 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: 10.17188/1754356
title: Materials Data on FePO4 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: 10.17188/1754357
title: Materials Data on NaLiV2O6 by Materials Project

description: LiNaV2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1754359
title: Materials Data on TaCr3(AgS4)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: 10.17188/1754360
title: Materials Data on LiFe(SiO3)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: 10.17188/1754361
title: Materials Data on LiCrSnO4 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: 10.17188/1754362
title: Materials Data on Bi(SbTe2)3 by Materials Project

description: BiSbTe3Sb2Te3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BiSbTe3 sheets oriented in the (0, 0, 1) direction and three Sb2Te3 sheets oriented in the (0, 0, 1) direction. In each BiSbTe3 sheet, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.08 Å) and three longer (3.26 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing TeBi3Sb3 octahedra. In each Sb2Te3 sheet, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Sb3+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1754363
title: Materials Data on NiIr3 by Materials Project

description: Ir3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Ni atoms to form IrNi4Ir8 cuboctahedra that share corners with twelve equivalent IrNi4Ir8 cuboctahedra, edges with eight equivalent NiIr12 cuboctahedra, edges with sixteen IrNi4Ir8 cuboctahedra, faces with four equivalent NiIr12 cuboctahedra, and faces with fourteen IrNi4Ir8 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.69 Å) Ir–Ir bond lengths. All Ir–Ni bond lengths are 2.69 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Ni atoms to form IrNi4Ir8 cuboctahedra that share corners with four equivalent IrNi4Ir8 cuboctahedra, corners with eight equivalent NiIr12 cuboctahedra, edges with twenty-four IrNi4Ir8 cuboctahedra, faces with six equivalent NiIr12 cuboctahedra, and faces with twelve IrNi4Ir8 cuboctahedra. All Ir–Ni bond lengths are 2.68 Å. Ni is bonded to twelve Ir atoms to form NiIr12 cuboctahedra that share corners with four equivalent NiIr12 cuboctahedra, corners with eight equivalent IrNi4Ir8 cuboctahedra, edges with eight equivalent NiIr12 cuboctahedra, edges with sixteen equivalent IrNi4Ir8 cuboctahedra, faces with four equivalent NiIr12 cuboctahedra, and faces with fourteen IrNi4Ir8 cuboctahedra.