cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738420
title: Materials Data on Cr5Cu(GeO6)2 by Materials Project

description: Cr5Cu(GeO6)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.13 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and edges with six CrO6 octahedra. There are two shorter (1.97 Å) and four longer (2.07 Å) Cr–O bond lengths. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are two shorter (2.06 Å) and two longer (2.10 Å) Cu–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Cr3+ and one Cu1+ atom to form distorted corner-sharing OCr3Cu tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to three Cr3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OCr3Cu tetrahedra.
DOI: 10.17188/1738421
title: Materials Data on Nb3FeSe10 by Materials Project

description: FeNb3Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeNb3Se10 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.77 Å. In the third Nb4+ site, Nb4+ is bonded to six Se+1.40- atoms to form distorted NbSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.82 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.48 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Se+1.40- site, Se+1.40- is bonded to four Nb4+ atoms to form distorted corner-sharing SeNb4 tetrahedra. In the fourth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb4+ and one Fe2+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Nb4+ and two equivalent Fe2+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Fe2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1738423
title: Materials Data on Sr5(RhN3)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: 10.17188/1738424
title: Materials Data on LaFe8Si5 by Materials Project

description: LaFe8Si5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All La–Si bond lengths are 3.22 Å. There are two inequivalent Fe+2.12+ sites. In the first Fe+2.12+ site, Fe+2.12+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.35–2.46 Å. In the second Fe+2.12+ site, Fe+2.12+ is bonded in a 9-coordinate geometry to two equivalent Fe+2.12+ and five Si4- atoms. Both Fe–Fe bond lengths are 2.36 Å. There are a spread of Fe–Si bond distances ranging from 2.40–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to two equivalent La3+, eight Fe+2.12+, and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a cuboctahedral geometry to eight Fe+2.12+ and four equivalent Si4- atoms.
DOI: 10.17188/1738425
title: Materials Data on Lu6MnBi2 by Materials Project

description: Lu6MnBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing LuMn2Bi2 tetrahedra. Both Lu–Mn bond lengths are 2.82 Å. Both Lu–Bi bond lengths are 3.21 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Lu–Mn bond length is 3.15 Å. All Lu–Bi bond lengths are 3.28 Å. Mn is bonded in a 9-coordinate geometry to nine Lu atoms. Bi is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1738426
title: Materials Data on SrCa7Mn6Cr2O20 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: 10.17188/1738427
title: Materials Data on LiTiAu2 by Materials Project

description: LiTiAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiTiAu2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Au atoms. Both Li–Au bond lengths are 2.55 Å. Ti is bonded in a linear geometry to two equivalent Au atoms. Both Ti–Au bond lengths are 2.60 Å. Au is bonded in a linear geometry to one Li and one Ti atom.
DOI: 10.17188/1738428
title: Materials Data on Sm2Fe2O5 by Materials Project

description: Sm2Fe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.25–2.81 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.36 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Fe2+ atoms to form distorted corner-sharing OSm2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two Fe2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Fe2+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1738429
title: Materials Data on MnAs2H16(S2N)4 by Materials Project

description: Mn(AsS4)2(NH4)4 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and two Mn(AsS4)2 clusters. In each Mn(AsS4)2 cluster, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share an edgeedge with one MnS6 octahedra and edges with three AsS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.54–2.82 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share edges with two equivalent MnS6 octahedra. There are three shorter (2.19 Å) and one longer (2.21 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share an edgeedge with one MnS6 octahedra. There are three shorter (2.19 Å) and one longer (2.20 Å) As–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one As5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Mn2+ and one As5+ atom.
DOI: 10.17188/1738430
title: Materials Data on AsS by Materials Project

description: SAs crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two SAs sheets oriented in the (0, 0, 1) direction. there are two inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.22 Å) and two longer (2.39 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.39–2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three As2+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three As2+ atoms.
DOI: 10.17188/1738431
title: Materials Data on Co(NO4)2 by Materials Project

description: Co(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Co(NO4)2 sheet oriented in the (1, 0, 0) direction. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.73–2.05 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1738432
title: Materials Data on Si3N4 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: 10.17188/1738433
title: Materials Data on Si7(Ni2Au)2 by Materials Project

description: Si7(Ni2Au)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a body-centered cubic geometry to one Au1- and seven Si+0.57- atoms. The Ni–Au bond length is 2.63 Å. There are a spread of Ni–Si bond distances ranging from 2.27–2.35 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a body-centered cubic geometry to two equivalent Au1- and six Si+0.57- atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) Ni–Au bond lengths. There are a spread of Ni–Si bond distances ranging from 2.31–2.35 Å. Au1- is bonded in a 9-coordinate geometry to three Ni+1.50+ and six Si+0.57- atoms. There are a spread of Au–Si bond distances ranging from 2.55–3.01 Å. There are four inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 10-coordinate geometry to four Ni+1.50+, one Au1-, and two equivalent Si+0.57- atoms. Both Si–Si bond lengths are 2.71 Å. In the second Si+0.57- site, Si+0.57- is bonded to four Ni+1.50+ and six Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing SiSi6Ni4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.66–2.70 Å. In the third Si+0.57- site, Si+0.57- is bonded in a 6-coordinate geometry to three Ni+1.50+, three equivalent Au1-, and two equivalent Si+0.57- atoms. In the fourth Si+0.57- site, Si+0.57- is bonded in a 10-coordinate geometry to four equivalent Ni+1.50+, four equivalent Au1-, and two equivalent Si+0.57- atoms.
DOI: 10.17188/1738434
title: Materials Data on Co6Mo6C by Materials Project

description: Co6Mo6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a distorted single-bond geometry to six Co and one C atom. There are a spread of Mo–Co bond distances ranging from 2.59–2.72 Å. The Mo–C bond length is 2.15 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six equivalent Mo and six Co atoms. There are three shorter (2.35 Å) and three longer (2.54 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with six equivalent CMo6 octahedra and faces with six equivalent CoCo6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with twelve equivalent CoCo6Mo6 cuboctahedra.
DOI: 10.17188/1738435
title: Materials Data on Ho7Rh3 by Materials Project

description: Ho7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Ho–Rh bond lengths are 2.80 Å. In the second Ho site, Ho is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Both Ho–Rh bond lengths are 2.82 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Ho–Rh bond lengths are 2.87 Å. Rh is bonded in a 6-coordinate geometry to six Ho atoms.
DOI: 10.17188/1738436
title: Materials Data on P8W3O29 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: 10.17188/1738437
title: Materials Data on KCaN 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: 10.17188/1738438
title: Materials Data on Co3(PO4)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: 10.17188/1738440
title: Materials Data on KLaS2O9 by Materials Project

description: KLaS2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.60–2.96 Å. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.52–2.66 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K, one La, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one La, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one La, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one La, and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one La atom.
DOI: 10.17188/1738441
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to ten Sn atoms to form distorted MgSn10 cuboctahedra that share corners with four equivalent MgSn10 cuboctahedra, corners with eighteen SnMg6Sn6 cuboctahedra, edges with four SnMg6Sn6 cuboctahedra, edges with eight equivalent MgSn10 cuboctahedra, faces with six equivalent MgSn10 cuboctahedra, and faces with six equivalent SnMg6Sn6 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.28–3.33 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Mg and six Sn atoms to form distorted SnMg6Sn6 cuboctahedra that share corners with twelve equivalent MgSn10 cuboctahedra, corners with eighteen SnMg6Sn6 cuboctahedra, an edgeedge with one MgSn10 cuboctahedra, edges with seven equivalent SnMg4Sn2 cuboctahedra, faces with six equivalent MgSn10 cuboctahedra, and faces with twelve SnMg6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.31–3.36 Å. In the second Sn site, Sn is bonded to four equivalent Mg and two equivalent Sn atoms to form distorted SnMg4Sn2 cuboctahedra that share corners with six equivalent MgSn10 cuboctahedra, corners with fourteen SnMg6Sn6 cuboctahedra, edges with three equivalent MgSn10 cuboctahedra, edges with thirteen SnMg6Sn6 cuboctahedra, and faces with two equivalent SnMg6Sn6 cuboctahedra.
DOI: 10.17188/1738442
title: Materials Data on BaSc2Si3O10 by Materials Project

description: BaSc2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.01 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, two equivalent Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Si4+ atom.
DOI: 10.17188/1738443
title: Materials Data on Na2InSiO5 by Materials Project

description: Na2InSiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. In is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of In–O bond distances ranging from 2.20–2.73 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four equivalent Na and two equivalent In atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent In, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to four equivalent Na, one In, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to four equivalent Na, one In, and one Si atom.
DOI: 10.17188/1738444
title: Materials Data on Sm4CdPd by Materials Project

description: Sm4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Sm–Pd bond lengths are 2.92 Å. All Sm–Cd bond lengths are 3.48 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Sm–Pd bond lengths are 2.93 Å. Both Sm–Cd bond lengths are 3.58 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Sm–Pd bond lengths are 3.62 Å. Both Sm–Cd bond lengths are 3.36 Å. Pd is bonded in a 6-coordinate geometry to nine Sm atoms. Cd is bonded to nine Sm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.