cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681531
title: Materials Data on Cs2CeAgBr6 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: 10.17188/1681532
title: Materials Data on Bi2NO6 by Materials Project

description: Bi2O3NO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four NO3 clusters and two Bi2O3 sheets oriented in the (0, 0, 1) direction. In each NO3 cluster, N5+ is bonded in a distorted single-bond geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.16 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one N5+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In each Bi2O3 sheet, there are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.13 Å) and two longer (2.14 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Bi+3.50+ atoms.
DOI: 10.17188/1681533
title: Materials Data on Ca2AlVO5 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: 10.17188/1681534
title: Materials Data on Li2TiCo3O8 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: 10.17188/1681535
title: Materials Data on SrRuN2 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: 10.17188/1681538
title: Materials Data on Th6MnBr15 by Materials Project

description: Th6MnBr15 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Th6MnBr15 frameworks. Th is bonded to one Mn and five Br atoms to form a mixture of edge and corner-sharing ThMnBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Th–Mn bond length is 2.80 Å. There are four shorter (2.93 Å) and one longer (3.07 Å) Th–Br bond lengths. Mn is bonded in an octahedral geometry to six equivalent Th atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a linear geometry to two equivalent Th atoms. In the second Br site, Br is bonded in an L-shaped geometry to two equivalent Th atoms.
DOI: 10.17188/1681539
title: Materials Data on MgZrN2 by Materials Project

description: ZrMgN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five N3- atoms to form MgN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent ZrN5 trigonal bipyramids, edges with two equivalent MgN5 trigonal bipyramids, and edges with four equivalent ZrN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.13–2.25 Å. Zr4+ is bonded to five N3- atoms to form ZrN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent ZrN5 trigonal bipyramids, edges with two equivalent ZrN5 trigonal bipyramids, and edges with four equivalent MgN5 trigonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.11–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing NMg2Zr3 trigonal bipyramids. In the second N3- site, N3- is bonded to three equivalent Mg2+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing NMg3Zr2 trigonal bipyramids.
DOI: 10.17188/1681541
title: Materials Data on H2C3NClOF4 by Materials Project

description: CONH2CF2CClF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chlorodifluoromethane molecules, four difluoromethane molecules, and four formamide molecules.
DOI: 10.17188/1681542
title: Materials Data on Sm2Sb3Au by Materials Project

description: (SmSb)2AuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one gold molecule, and two stibanylidynesamarium molecules.
DOI: 10.17188/1681543
title: Materials Data on Dy6Al7Cu16 by Materials Project

description: Dy6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.93 Å) and four longer (3.05 Å) Dy–Cu bond lengths. All Dy–Al bond lengths are 3.11 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Dy, three equivalent Cu, and four Al atoms. All Cu–Cu bond lengths are 2.68 Å. There are one shorter (2.59 Å) and three longer (2.69 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Dy, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.67 Å. All Cu–Al bond lengths are 2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Dy and eight Cu atoms to form a mixture of distorted corner and face-sharing AlDy4Cu8 cuboctahedra.
DOI: 10.17188/1681544
title: Materials Data on Li4Mn3Fe(BO3)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: 10.17188/1681545
title: Materials Data on Tb4MgRh by Materials Project

description: MgTb4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of face and corner-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.32–3.57 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Tb–Rh bond lengths are 2.84 Å. In the second Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both Tb–Rh bond lengths are 2.84 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Rh atoms. Both Tb–Rh bond lengths are 3.54 Å. Rh is bonded in a 6-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1681546
title: Materials Data on Ce3Bi4Au3 by Materials Project

description: Ce3Au3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Bi atoms. All Ce–Au bond lengths are 3.17 Å. There are four shorter (3.50 Å) and four longer (3.66 Å) Ce–Bi bond lengths. Au is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Au–Bi bond lengths are 2.92 Å. Bi is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Au atoms.
DOI: 10.17188/1681547
title: Materials Data on V2NiP2H6O13 by Materials Project

description: V2NiP2H6O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.33 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.
DOI: 10.17188/1681548
title: Materials Data on SrCaCr2O6 by Materials Project

description: SrCaCr2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.75 Å) Sr–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.69 Å) and four longer (2.75 Å) Ca–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.90 Å) and four longer (1.94 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cr4+ atoms.
DOI: 10.17188/1681550
title: Materials Data on ZrCu3 by Materials Project

description: ZrCu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing ZrCu12 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.83 Å) Zr–Cu bond lengths. Cu is bonded in a 12-coordinate geometry to four equivalent Zr and eight equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–3.09 Å.
DOI: 10.17188/1681551
title: Materials Data on ScV2O2 by Materials Project

description: ScV2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc is bonded in a linear geometry to two equivalent O atoms. Both Sc–O bond lengths are 2.00 Å. V is bonded in a 3-coordinate geometry to three equivalent O atoms. There are one shorter (2.05 Å) and two longer (2.21 Å) V–O bond lengths. O is bonded in a rectangular see-saw-like geometry to one Sc and three equivalent V atoms.
DOI: 10.17188/1681553
title: Materials Data on Hg by Materials Project

description: Hg crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. There are two shorter (3.34 Å) and two longer (3.38 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.32–3.42 Å.
DOI: 10.17188/1681554
title: Materials Data on ErAu4 by Materials Project

description: ErAu4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Au atoms to form a mixture of edge and face-sharing ErAu12 cuboctahedra. There are eight shorter (3.01 Å) and four longer (3.03 Å) Er–Au bond lengths. Au is bonded to three equivalent Er atoms to form a mixture of distorted edge and corner-sharing AuEr3 cuboctahedra.
DOI: 10.17188/1681555
title: Materials Data on Na2LiNiF6 by Materials Project

description: Na2LiNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent NiF6 octahedra. All Na–F bond lengths are 2.74 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.99 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.88 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Ni3+ atom.
DOI: 10.17188/1681557
title: Materials Data on Y5Si3C by Materials Project

description: Y5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing YSi6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Y–Si bond lengths are 3.03 Å. In the second Y3+ site, Y3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C3- atoms. There are a spread of Y–Si bond distances ranging from 2.99–3.57 Å. Both Y–C bond lengths are 2.49 Å. Si4- is bonded in a 9-coordinate geometry to nine Y3+ atoms. C3- is bonded to six equivalent Y3+ atoms to form face-sharing CY6 octahedra.
DOI: 10.17188/1681558
title: Materials Data on CaMg6Zr by Materials Project

description: CaMg6Zr crystallizes in the orthorhombic Cmmm 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 ZrMg12 cuboctahedra, edges with twenty-four MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgCa2Mg8Zr2 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.36 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 Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Zr bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.42 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.18 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with twenty-four MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with twelve MgCa2Mg8Zr2 cuboctahedra.
DOI: 10.17188/1681559
title: Materials Data on Y2Mg by Materials Project

description: MgY2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to five equivalent Mg and seven Y atoms. There are two shorter (3.43 Å) and three longer (3.56 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.35–3.45 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with twelve YY8Mg4 cuboctahedra, edges with eleven YY9Mg3 cuboctahedra, and faces with thirteen YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.46–3.60 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve YY9Mg3 cuboctahedra, edges with nine YY8Mg4 cuboctahedra, and faces with fourteen YY9Mg3 cuboctahedra. There are one shorter (3.54 Å) and two longer (3.56 Å) Y–Y bond lengths.
DOI: 10.17188/1681560
title: Materials Data on VBiO4 by Materials Project

description: BiVO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.78 Å) V–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1681561
title: Materials Data on YHo by Materials Project

description: HoY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Y atoms to form HoY6Ho6 cuboctahedra that share corners with eighteen equivalent HoY6Ho6 cuboctahedra, edges with six equivalent HoY6Ho6 cuboctahedra, edges with twelve equivalent YY6Ho6 cuboctahedra, faces with eight equivalent HoY6Ho6 cuboctahedra, and faces with twelve equivalent YY6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.61 Å. All Ho–Y bond lengths are 3.54 Å. Y is bonded to six equivalent Ho and six equivalent Y atoms to form YY6Ho6 cuboctahedra that share corners with eighteen equivalent YY6Ho6 cuboctahedra, edges with six equivalent YY6Ho6 cuboctahedra, edges with twelve equivalent HoY6Ho6 cuboctahedra, faces with eight equivalent YY6Ho6 cuboctahedra, and faces with twelve equivalent HoY6Ho6 cuboctahedra. All Y–Y bond lengths are 3.61 Å.
DOI: 10.17188/1681562
title: Materials Data on Sm3Sn13Ir4 by Materials Project

description: Sm3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Sm–Ir bond lengths are 3.47 Å. There are eight shorter (3.44 Å) and four longer (3.46 Å) Sm–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Sm 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 Sm, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.35 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.