cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664907
title: Materials Data on HfHg4(PCl3)2 by Materials Project

description: HfHg4(PCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to six Cl1- atoms to form HfCl6 octahedra that share corners with two equivalent HgP2Cl4 octahedra and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Hf–Cl bond distances ranging from 2.45–2.50 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two P3- and four Cl1- atoms to form distorted HgP2Cl4 octahedra that share corners with two equivalent HfCl6 octahedra, an edgeedge with one HfCl6 octahedra, and an edgeedge with one HgP2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are one shorter (2.46 Å) and one longer (2.47 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.14–3.32 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.26–3.52 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two P3- and four Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–P bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.11–3.45 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two P3- and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Hg–P bond lengths. There are one shorter (3.27 Å) and one longer (3.47 Å) Hg–Cl bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg2+ atoms to form corner-sharing PHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Hf4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and four Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hf4+ and two Hg2+ atoms.
DOI: 10.17188/1664908
title: Materials Data on Nb2NiO6 by Materials Project

description: NiNb2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with six equivalent NiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00 Å) and two longer (2.06 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five equivalent NiO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight NbO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ni–O bond distances ranging from 2.04–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Ni2+ atom.
DOI: 10.17188/1664910
title: Materials Data on Li8Mn3V(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: 10.17188/1664911
title: Materials Data on AmC3S3(O2F)9 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: 10.17188/1664912
title: Materials Data on SmTmS2 by Materials Project

description: TmSmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent S atoms to form TmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Tm–S bond lengths are 2.71 Å. Sm is bonded to six equivalent S atoms to form SmS6 octahedra that share corners with six equivalent TmS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sm–S bond lengths are 2.85 Å. S is bonded to three equivalent Tm and three equivalent Sm atoms to form a mixture of edge and corner-sharing SSm3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1664913
title: Materials Data on HfCrAu2 by Materials Project

description: HfCrAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfCrAu2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.61 Å. Cr is bonded in a linear geometry to two equivalent Au atoms. Both Cr–Au bond lengths are 2.64 Å. Au is bonded in a linear geometry to one Hf and one Cr atom.
DOI: 10.17188/1664914
title: Materials Data on Mn2Fe3Sn(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: 10.17188/1664915
title: Materials Data on Ba3(TiN2)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: 10.17188/1664916
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: 10.17188/1664917
title: Materials Data on Zn10Cu(B4Rh9)2 by Materials Project

description: CuZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.68 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.19 Å) and two longer (2.26 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.22 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.89 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.75 Å. Both Rh–B bond lengths are 2.13 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Cu, four equivalent Zn, and two equivalent B atoms. Both Rh–Cu bond lengths are 2.58 Å. There are two shorter (2.77 Å) and two longer (2.85 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.11 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.62 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.64 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.
DOI: 10.17188/1664918
title: Materials Data on LiP2WO7 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: 10.17188/1664919
title: Materials Data on CrHSe3O8 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: 10.17188/1664920
title: Materials Data on Cs2Pu(Cl2O)2 by Materials Project

description: Cs2Pu(OCl2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight equivalent Cl1- atoms. The Cs–O bond length is 3.74 Å. There are a spread of Cs–Cl bond distances ranging from 3.63–3.75 Å. Pu6+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Pu–O bond lengths are 1.78 Å. All Pu–Cl bond lengths are 2.67 Å. O2- is bonded in a single-bond geometry to one Cs1+ and one Pu6+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pu6+ atom.
DOI: 10.17188/1664921
title: Materials Data on BaLiGd2(MoO4)4 by Materials Project

description: LiBaGd2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.11 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.53 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Gd3+, and one Mo+5.75+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Gd3+, and one Mo+5.75+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom.
DOI: 10.17188/1664922
title: Materials Data on SrMg6Mo by Materials Project

description: SrMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Mo2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.28–3.42 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Mo atoms to form distorted MgSr2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Mo2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. There are one shorter (3.25 Å) and one longer (3.31 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Mo atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Mo2 cuboctahedra.
DOI: 10.17188/1664923
title: Materials Data on Dy2CoGe2 by Materials Project

description: Dy2CoGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Co and six Ge atoms. Both Dy–Co bond lengths are 3.14 Å. There are a spread of Dy–Ge bond distances ranging from 2.91–3.08 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to four equivalent Co and seven Ge atoms. There are one shorter (3.00 Å) and three longer (3.08 Å) Dy–Co bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.92–3.20 Å. Co is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy, one Co, and one Ge atom. The Ge–Ge bond length is 2.70 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.88 Å.
DOI: 10.17188/1664924
title: Materials Data on Te2H2O3F4 by Materials Project

description: H2Te2O3F4 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight H2Te2O3F4 clusters. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Te–O bond length. There are one shorter (1.99 Å) and one longer (2.04 Å) Te–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1664925
title: Materials Data on Th2PNO by Materials Project

description: Th2PNO crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 4-coordinate geometry to three equivalent P3-, one N3-, and three equivalent O2- atoms. All Th–P bond lengths are 2.97 Å. The Th–N bond length is 2.37 Å. All Th–O bond lengths are 2.41 Å. In the second Th4+ site, Th4+ is bonded in a 4-coordinate geometry to three equivalent P3-, three equivalent N3-, and one O2- atom. All Th–P bond lengths are 3.04 Å. All Th–N bond lengths are 2.43 Å. The Th–O bond length is 2.44 Å. P3- is bonded to six Th4+ atoms to form PTh6 octahedra that share corners with six equivalent NTh4 tetrahedra, corners with six equivalent OTh4 tetrahedra, edges with six equivalent PTh6 octahedra, edges with three equivalent NTh4 tetrahedra, and edges with three equivalent OTh4 tetrahedra. N3- is bonded to four Th4+ atoms to form NTh4 tetrahedra that share corners with six equivalent PTh6 octahedra, corners with six equivalent NTh4 tetrahedra, edges with three equivalent PTh6 octahedra, and edges with three equivalent OTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with six equivalent PTh6 octahedra, corners with six equivalent OTh4 tetrahedra, edges with three equivalent PTh6 octahedra, and edges with three equivalent NTh4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°.
DOI: 10.17188/1664926
title: Materials Data on Na2Cr2O7 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: 10.17188/1664927
title: Materials Data on CuBi2Se2O by Materials Project

description: CuSe2Bi2O is alpha Niobium phosphide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Bi2O cluster and one CuSe2 cluster. In the Bi2O cluster, Bi+2.50+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.08 Å. O2- is bonded in a linear geometry to two equivalent Bi+2.50+ atoms. In the CuSe2 cluster, Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.27 Å. Se2- is bonded in a distorted single-bond geometry to one Cu1+ atom.
DOI: 10.17188/1664928
title: Materials Data on Zr(NbMo)2 by Materials Project

description: Zr(NbMo)2 crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two Zr(NbMo)2 sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 8-coordinate geometry to two equivalent Nb and two equivalent Mo atoms. Both Zr–Nb bond lengths are 3.08 Å. Both Zr–Mo bond lengths are 2.91 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Mo atoms. Both Nb–Nb bond lengths are 2.87 Å. Both Nb–Mo bond lengths are 2.77 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Zr and six Nb atoms. All Nb–Nb bond lengths are 2.86 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Zr atoms. In the second Mo site, Mo is bonded in a 2-coordinate geometry to two equivalent Nb atoms.
DOI: 10.17188/1664929
title: Materials Data on NdSmFe4Co13 by Materials Project

description: SmNdFe4Co13 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four Fe and fifteen Co atoms. There are one shorter (3.08 Å) and three longer (3.28 Å) Sm–Fe bond lengths. There are a spread of Sm–Co bond distances ranging from 3.02–3.20 Å. Nd is bonded in a 10-coordinate geometry to three equivalent Fe and sixteen Co atoms. All Nd–Fe bond lengths are 3.24 Å. There are a spread of Nd–Co bond distances ranging from 3.03–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sm, one Nd, one Fe, and nine Co atoms to form distorted FeNdSmFeCo9 cuboctahedra that share corners with four equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with six CoNdSm2Fe3Co6 cuboctahedra, faces with four equivalent FeNdSmFeCo9 cuboctahedra, and faces with six CoNdSm2Fe3Co6 cuboctahedra. The Fe–Fe bond length is 2.62 Å. There are a spread of Fe–Co bond distances ranging from 2.39–2.55 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, three equivalent Fe, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.31–2.66 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, one Nd, three Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.68 Å. In the second Co site, Co is bonded to two equivalent Sm, one Nd, three Fe, and six Co atoms to form CoNdSm2Fe3Co6 cuboctahedra that share corners with five equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with three equivalent FeNdSmFeCo9 cuboctahedra, edges with five CoNdSm2Fe3Co6 cuboctahedra, faces with three equivalent FeNdSmFeCo9 cuboctahedra, and faces with seven CoNdSm2Fe3Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. In the third Co site, Co is bonded to one Sm, two equivalent Nd, two equivalent Fe, and seven Co atoms to form CoNd2SmFe2Co7 cuboctahedra that share corners with five equivalent FeNdSmFeCo9 cuboctahedra, corners with ten CoNdSm2Fe3Co6 cuboctahedra, edges with three equivalent FeNdSmFeCo9 cuboctahedra, edges with five CoNdSm2Fe3Co6 cuboctahedra, faces with three equivalent FeNdSmFeCo9 cuboctahedra, and faces with seven CoNdSm2Fe3Co6 cuboctahedra. The Co–Co bond length is 2.63 Å. In the fourth Co site, Co is bonded in a 1-coordinate geometry to one Nd, four Fe, and nine Co atoms.