cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680971
title: Materials Data on CoAs3OF18 by Materials Project

description: (CoAs3F18)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one CoAs3F18 framework. In the CoAs3F18 framework, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.96–2.00 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of As–F bond distances ranging from 1.73–1.87 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.73–1.86 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1680972
title: Materials Data on KRb2AlCl6 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: 10.17188/1680974
title: Materials Data on Fe2AsP by Materials Project

description: Fe2AsP is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent As3- and four equivalent P3- atoms to form a mixture of corner, edge, and face-sharing FeAs2P4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are one shorter (2.32 Å) and one longer (2.38 Å) Fe–As bond lengths. There are two shorter (2.31 Å) and two longer (2.36 Å) Fe–P bond lengths. In the second Fe3+ site, Fe3+ is bonded to four equivalent As3- and two equivalent P3- atoms to form distorted FeAs4P2 octahedra that share corners with twelve FeAs2P4 octahedra, edges with six FeAs2P4 octahedra, and faces with two equivalent FeAs4P2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (2.34 Å) and two longer (2.40 Å) Fe–As bond lengths. There are one shorter (2.21 Å) and one longer (2.51 Å) Fe–P bond lengths. As3- is bonded in a 6-coordinate geometry to six Fe3+ atoms. P3- is bonded in a 6-coordinate geometry to six Fe3+ atoms.
DOI: 10.17188/1680975
title: Materials Data on LiMnPO4 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: 10.17188/1680976
title: Materials Data on Li12Mn3CrP4(CO7)4 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: 10.17188/1680977
title: Materials Data on LiLu2Pt by Materials Project

description: LiLu2Pt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. All Li–Lu bond lengths are 2.98 Å. Lu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pt atoms. All Lu–Pt bond lengths are 2.98 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1680979
title: Materials Data on CsSO4 by Materials Project

description: CsSO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.68 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to three equivalent Cs and one S atom.
DOI: 10.17188/1680980
title: Materials Data on FeAgBr4 by Materials Project

description: FeAgBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent AgBr6 octahedra and edges with two equivalent AgBr6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–Br bond distances ranging from 2.35–2.39 Å. Ag1+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with two equivalent AgBr6 octahedra, corners with two equivalent FeBr4 tetrahedra, an edgeedge with one AgBr6 octahedra, and edges with two equivalent FeBr4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ag–Br bond distances ranging from 2.76–3.15 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one Ag1+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Fe3+ and one Ag1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1680981
title: Materials Data on Li3Co2(CO3)4 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: 10.17188/1680983
title: Materials Data on Li4Co3Cu3(TeO8)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: 10.17188/1680984
title: Materials Data on SrMg2Pd by Materials Project

description: SrMg2Pd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are one shorter (3.21 Å) and two longer (3.32 Å) Sr–Pd bond lengths. Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. There are two shorter (2.80 Å) and one longer (2.82 Å) Mg–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Mg atoms.
DOI: 10.17188/1680985
title: Materials Data on SbN2F5 by Materials Project

description: N2SbF5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SbF5 clusters. In each SbF5 cluster, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1680986
title: Materials Data on Nd3FeO6 by Materials Project

description: Nd3FeO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with four equivalent NdO7 pentagonal bipyramids, corners with three equivalent FeO4 tetrahedra, edges with three equivalent NdO7 hexagonal pyramids, edges with two equivalent NdO7 pentagonal bipyramids, an edgeedge with one FeO4 tetrahedra, and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.32–2.69 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one FeO4 tetrahedra, edges with two equivalent NdO7 hexagonal pyramids, edges with six equivalent NdO7 pentagonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.39–2.57 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with six equivalent NdO7 pentagonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Fe3+ atom to form distorted ONd3Fe tetrahedra that share corners with eight equivalent ONd4 tetrahedra, corners with four equivalent ONd3Fe trigonal pyramids, and edges with two equivalent ONd3Fe trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Nd3+ and one Fe3+ atom. In the third O2- site, O2- is bonded to three Nd3+ and one Fe3+ atom to form distorted ONd3Fe trigonal pyramids that share corners with eight ONd3Fe tetrahedra, corners with two equivalent ONd3Fe trigonal pyramids, edges with two ONd4 tetrahedra, and an edgeedge with one ONd3Fe trigonal pyramid. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd3Fe tetrahedra, corners with six equivalent ONd3Fe trigonal pyramids, edges with three equivalent ONd4 tetrahedra, and an edgeedge with one ONd3Fe trigonal pyramid.
DOI: 10.17188/1680987
title: Materials Data on NaMn8O16 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: 10.17188/1680988
title: Materials Data on Li9Y(NiO4)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: 10.17188/1680989
title: Materials Data on TiSiAg2O5 by Materials Project

description: TiAg2SiO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent AgO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.71 Å) and four longer (2.00 Å) Ti–O bond length. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with two equivalent AgO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four equivalent AgO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.48 Å) and two longer (2.71 Å) Ag–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent AgO6 octahedra and corners with four equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. All Si–O bond lengths are 1.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, two equivalent Ag1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1680992
title: Materials Data on Nb4Cr(CS2)2 by Materials Project

description: Nb4Cr(CS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent CrS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.21 Å) and two longer (2.25 Å) Nb–C bond lengths. There are two shorter (2.55 Å) and one longer (2.61 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent CrS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are two shorter (2.22 Å) and one longer (2.26 Å) Nb–C bond lengths. There are one shorter (2.55 Å) and two longer (2.62 Å) Nb–S bond lengths. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are two shorter (2.39 Å) and four longer (2.40 Å) Cr–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SNb3Cr trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SNb3Cr trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SNb3Cr trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cr2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Cr2+ atom to form distorted SNb3Cr trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SNb3Cr trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°.
DOI: 10.17188/1680993
title: Materials Data on Ti3Co2Te(PO4)6 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: 10.17188/1680994
title: Materials Data on Li3Cr4(PO4)6 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: 10.17188/1680995
title: Materials Data on Ca2InOsO6 by Materials Project

description: Ca2OsInO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.87 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–O bond length. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Os5+, and one In3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Os5+, and one In3+ atom to form distorted corner-sharing OCa2InOs tetrahedra.
DOI: 10.17188/1680996
title: Materials Data on Ba2GdCu2(HgO4)2 by Materials Project

description: Ba2GdCu2(HgO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.00 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.45 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.46 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with four equivalent HgO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Hg–O bond distances ranging from 2.08–2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing OBaHg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–16°.
DOI: 10.17188/1680997
title: Materials Data on NaLaF4 by Materials Project

description: NaLaF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.97 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.54 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.43–2.56 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.45–2.50 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of corner and edge-sharing FNa2La2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two La3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two La3+ atoms. In the fourth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two La3+ atoms. In the sixth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra.
DOI: 10.17188/1680998
title: Materials Data on SmGdCo17 by Materials Project

description: GdSmCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Gd–Co bond distances ranging from 2.99–3.23 Å. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.99–3.24 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Gd, one Sm, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoSmGdCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.67 Å. In the second Co site, Co is bonded to one Gd, two equivalent Sm, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoSm2GdCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the third Co site, Co is bonded to two equivalent Gd, one Sm, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoSmGd2Co9 cuboctahedra. There are two shorter (2.40 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to one Gd, one Sm, and ten Co atoms to form CoSmGdCo10 cuboctahedra that share corners with twenty-two CoSmGdCo10 cuboctahedra, edges with ten CoSm2GdCo9 cuboctahedra, and faces with eighteen CoSmGdCo10 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Gd and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.