cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675857
title: Materials Data on ScCoB4 by Materials Project

description: ScCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Sc–B bond distances ranging from 2.46–2.62 Å. Co3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.12–2.23 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Co3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Co3+, and three B+1.50- atoms. Both B–B bond lengths are 1.70 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.69 Å) and one longer (1.71 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Sc3+, two equivalent Co3+, and three B+1.50- atoms.
DOI: 10.17188/1675858
title: Materials Data on Mg(NO4)2 by Materials Project

description: Mg(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mg(NO4)2 sheet oriented in the (1, 0, 0) direction. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1675859
title: Materials Data on LaMgCrAgO6 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: 10.17188/1675860
title: Materials Data on TmAu4 by Materials Project

description: TmAu4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Au atoms to form a mixture of edge and face-sharing TmAu12 cuboctahedra. There are eight shorter (3.00 Å) and four longer (3.03 Å) Tm–Au bond lengths. Au is bonded to three equivalent Tm atoms to form a mixture of distorted edge and corner-sharing AuTm3 cuboctahedra.
DOI: 10.17188/1675861
title: Materials Data on LiV(OF)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: 10.17188/1675862
title: Materials Data on NaFe2O3 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: 10.17188/1675863
title: Materials Data on V2Cd(PO5)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: 10.17188/1675864
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms.
DOI: 10.17188/1675865
title: Materials Data on ZrCrCu by Materials Project

description: CuCrZr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Cr, and six equivalent Cu atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are two shorter (2.96 Å) and four longer (2.99 Å) Zr–Cr bond lengths. There are four shorter (2.83 Å) and two longer (3.10 Å) Zr–Cu bond lengths. Cr is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Cu atoms to form CrZr6Cr2Cu4 cuboctahedra that share corners with eight equivalent CuZr6Cr4Cu2 cuboctahedra, corners with ten equivalent CrZr6Cr2Cu4 cuboctahedra, edges with six equivalent CrZr6Cr2Cu4 cuboctahedra, faces with six equivalent CrZr6Cr2Cu4 cuboctahedra, and faces with twelve equivalent CuZr6Cr4Cu2 cuboctahedra. Both Cr–Cr bond lengths are 2.37 Å. All Cr–Cu bond lengths are 2.54 Å. Cu is bonded to six equivalent Zr, four equivalent Cr, and two equivalent Cu atoms to form CuZr6Cr4Cu2 cuboctahedra that share corners with eight equivalent CrZr6Cr2Cu4 cuboctahedra, corners with ten equivalent CuZr6Cr4Cu2 cuboctahedra, edges with six equivalent CuZr6Cr4Cu2 cuboctahedra, faces with six equivalent CuZr6Cr4Cu2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å.
DOI: 10.17188/1675866
title: Materials Data on Cs4TlSbCl12 by Materials Project

description: Cs4TlSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent TlCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.60–4.01 Å. Tl3+ is bonded to six Cl1- atoms to form TlCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Tl–Cl bond lengths are 2.64 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.42 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Tl3+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4Tl square pyramids.
DOI: 10.17188/1675867
title: Materials Data on LiZnPt2 by Materials Project

description: LiPt2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPt2Zn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pt atoms. Both Li–Pt bond lengths are 2.44 Å. Pt is bonded in a linear geometry to one Li and one Zn atom. The Pt–Zn bond length is 2.36 Å. Zn is bonded in a linear geometry to two equivalent Pt atoms.
DOI: 10.17188/1675868
title: Materials Data on Li4CoSn3(PO4)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: 10.17188/1675871
title: Materials Data on Ce3Sn13Ir4 by Materials Project

description: Ce3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Ce–Ir bond lengths are 3.47 Å. There are eight shorter (3.44 Å) and four longer (3.45 Å) Ce–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ce, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.37 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1675872
title: Materials Data on Li3V4O8 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: 10.17188/1675873
title: Materials Data on Mg14GaSb by Materials Project

description: Mg14GaSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SbMg10Ga2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent GaMg10Sb2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.30 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent GaMg10Sb2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent SbMg10Ga2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ga, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.32 Å. There are one shorter (3.09 Å) and one longer (3.21 Å) Mg–Ga bond lengths. There are one shorter (3.10 Å) and one longer (3.20 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent GaMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Ga2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.30 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Ga, and one Sb atom. The Mg–Ga bond length is 3.13 Å. The Mg–Sb bond length is 3.17 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Ga atom. The Mg–Ga bond length is 3.07 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Sb atom. The Mg–Sb bond length is 3.14 Å. Ga is bonded to ten Mg and two equivalent Sb atoms to form distorted GaMg10Sb2 cuboctahedra that share corners with six equivalent GaMg10Sb2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SbMg10Ga2 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent SbMg10Ga2 cuboctahedra. Both Ga–Sb bond lengths are 3.30 Å. Sb is bonded to ten Mg and two equivalent Ga atoms to form distorted SbMg10Ga2 cuboctahedra that share corners with six equivalent SbMg10Ga2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent GaMg10Sb2 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent GaMg10Sb2 cuboctahedra.
DOI: 10.17188/1675874
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: 10.17188/1675875
title: Materials Data on Sr3B3N5 by Materials Project

description: Sr3B3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.59–3.26 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.83 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.42–1.51 Å. In the second B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.41–1.57 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.52 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two B3+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two B3+ atoms. In the third N3- site, N3- is bonded to three Sr2+ and two equivalent B3+ atoms to form distorted edge-sharing NSr3B2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two B3+ atoms.
DOI: 10.17188/1675876
title: Materials Data on Sb(C2N3)3 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: 10.17188/1675877
title: Materials Data on Rb2MoAs2O9 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: 10.17188/1675878
title: Materials Data on LiVCrP2(HO5)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: 10.17188/1675879
title: Materials Data on LiLuSn2 by Materials Project

description: LiLuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Lu and five Sn atoms. All Li–Lu bond lengths are 3.35 Å. There are a spread of Li–Sn bond distances ranging from 2.45–2.67 Å. Lu is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.31–3.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Lu atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Lu atoms to form a mixture of edge and face-sharing SnLi4Lu4 tetrahedra.
DOI: 10.17188/1675880
title: Materials Data on Co3B7IO13 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: 10.17188/1675881
title: Materials Data on EuVO3 by Materials Project

description: EuVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.70 Å. V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There is four shorter (1.97 Å) and two longer (2.02 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu2+ and two equivalent V4+ atoms.
DOI: 10.17188/1675883
title: Materials Data on LiVSiO4 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: 10.17188/1675884
title: Materials Data on Pr2FeCo3 by Materials Project

description: Pr2FeCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Pr, three equivalent Fe, and nine equivalent Co atoms. There are one shorter (3.10 Å) and three longer (3.26 Å) Pr–Pr bond lengths. All Pr–Fe bond lengths are 3.15 Å. There are three shorter (2.93 Å) and six longer (3.12 Å) Pr–Co bond lengths. Fe is bonded to six equivalent Pr and six equivalent Co atoms to form FePr6Co6 cuboctahedra that share corners with six equivalent FePr6Co6 cuboctahedra, corners with twelve equivalent CoPr6Fe2Co4 cuboctahedra, edges with six equivalent FePr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr6Fe2Co4 cuboctahedra. All Fe–Co bond lengths are 2.55 Å. Co is bonded to six equivalent Pr, two equivalent Fe, and four equivalent Co atoms to form CoPr6Fe2Co4 cuboctahedra that share corners with four equivalent FePr6Co6 cuboctahedra, corners with fourteen equivalent CoPr6Fe2Co4 cuboctahedra, edges with six equivalent CoPr6Fe2Co4 cuboctahedra, faces with six equivalent FePr6Co6 cuboctahedra, and faces with twelve equivalent CoPr6Fe2Co4 cuboctahedra. All Co–Co bond lengths are 2.70 Å.
DOI: 10.17188/1675885
title: Materials Data on La3Mn2Sb3O14 by Materials Project

description: La3Mn2Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.69 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mn–O bond lengths are 2.21 Å. In the second Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.06 Å) and six longer (2.67 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Mn2+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLa2MnSb tetrahedra. In the second O2- site, O2- is bonded to three equivalent La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with ten OLa3Mn tetrahedra and edges with three equivalent OLa2MnSb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Mn2+, and two equivalent Sb5+ atoms.
DOI: 10.17188/1675886
title: Materials Data on SmFeNi4 by Materials Project

description: SmFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Sm–Fe bond lengths are 2.87 Å. There are three shorter (2.87 Å) and twelve longer (3.17 Å) Sm–Ni bond lengths. Fe is bonded to three equivalent Sm and nine Ni atoms to form distorted FeSm3Ni9 cuboctahedra that share corners with twenty-one NiSm3Fe3Ni6 cuboctahedra, edges with six equivalent FeSm3Ni9 cuboctahedra, faces with two equivalent FeSm3Ni9 cuboctahedra, and faces with twenty-one NiSm3Fe3Ni6 cuboctahedra. There are six shorter (2.44 Å) and three longer (2.87 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Sm, three equivalent Fe, and six equivalent Ni atoms to form distorted NiSm3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeSm3Ni9 cuboctahedra, corners with twelve equivalent NiSm4Fe2Ni6 cuboctahedra, edges with six equivalent NiSm3Fe3Ni6 cuboctahedra, faces with three equivalent FeSm3Ni9 cuboctahedra, and faces with twenty NiSm3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Sm, two equivalent Fe, and six Ni atoms to form NiSm4Fe2Ni6 cuboctahedra that share corners with four equivalent FeSm3Ni9 cuboctahedra, corners with twenty NiSm3Fe3Ni6 cuboctahedra, edges with ten equivalent NiSm4Fe2Ni6 cuboctahedra, faces with six equivalent FeSm3Ni9 cuboctahedra, and faces with sixteen NiSm3Fe3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Ni–Ni bond lengths.