cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736462
title: Materials Data on Mg2PdN2 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: 10.17188/1736463
title: Materials Data on Ce3Mg by Materials Project

description: MgCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with four equivalent MgCe12 cuboctahedra, corners with eight equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.40 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight equivalent Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with four equivalent CeCe8Mg4 cuboctahedra, corners with eight equivalent MgCe12 cuboctahedra, edges with twenty-four CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe12 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.40 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with twelve equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.36 Å.
DOI: 10.17188/1736464
title: Materials Data on Te3WO12 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: 10.17188/1736465
title: Materials Data on YB2Mo by Materials Project

description: YMoB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Y–B bond distances ranging from 2.67–2.90 Å. Mo3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are two shorter (2.23 Å) and four longer (2.38 Å) Mo–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to four equivalent Y3+, two equivalent Mo3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.78 Å. In the second B3- site, B3- is bonded in a 2-coordinate geometry to three equivalent Y3+, four equivalent Mo3+, and two equivalent B3- atoms.
DOI: 10.17188/1736466
title: Materials Data on Ca(Sb3Os)4 by Materials Project

description: CaOs4Sb12 is Upper Bainite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two calcium molecules and one OsSb3 framework. In the OsSb3 framework, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.65 Å. Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.
DOI: 10.17188/1736467
title: Materials Data on AcMgZn2 by Materials Project

description: MgAcZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Mg–Zn bond lengths are 3.17 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ac–Zn bond lengths are 3.17 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ac atoms.
DOI: 10.17188/1736468
title: Materials Data on CuWO3F2 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: 10.17188/1736469
title: Materials Data on Np3Hg by Materials Project

description: Np3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Hg atoms to form distorted NpNp8Hg4 cuboctahedra that share corners with twelve equivalent NpNp8Hg4 cuboctahedra, edges with eight equivalent NpNp8Hg4 cuboctahedra, edges with eight equivalent HgNp12 cuboctahedra, faces with four equivalent HgNp12 cuboctahedra, and faces with ten equivalent NpNp8Hg4 cuboctahedra. There are four shorter (3.21 Å) and four longer (3.27 Å) Np–Np bond lengths. All Np–Hg bond lengths are 3.27 Å. In the second Np site, Np is bonded in a distorted square co-planar geometry to eight equivalent Np and four equivalent Hg atoms. All Np–Hg bond lengths are 3.21 Å. Hg is bonded to twelve Np atoms to form HgNp12 cuboctahedra that share corners with four equivalent HgNp12 cuboctahedra, edges with eight equivalent HgNp12 cuboctahedra, edges with sixteen equivalent NpNp8Hg4 cuboctahedra, faces with four equivalent HgNp12 cuboctahedra, and faces with eight equivalent NpNp8Hg4 cuboctahedra.
DOI: 10.17188/1736470
title: Materials Data on LiMnFeF6 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: 10.17188/1736471
title: Materials Data on Li3Mn4(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: 10.17188/1736472
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to three equivalent Mg and seven Si atoms. There are one shorter (3.17 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.17 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. The Mg–Mg bond length is 3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1736474
title: Materials Data on Be3P2 by Materials Project

description: Be3P2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing BeP4 tetrahedra. All Be–P bond lengths are 2.20 Å. P3- is bonded in a 6-coordinate geometry to six equivalent Be2+ atoms.
DOI: 10.17188/1736476
title: Materials Data on Ca(ErTe2)2 by Materials Project

description: Ca(ErTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.14 Å) and four longer (3.20 Å) Ca–Te bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.02 Å) and four longer (3.09 Å) Er–Te bond lengths. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six ErTe6 octahedra. There are four shorter (3.08 Å) and two longer (3.09 Å) Er–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Er3+ atoms to form a mixture of edge and corner-sharing TeCa2Er3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Er3+ atoms.
DOI: 10.17188/1736477
title: Materials Data on ZrUNb by Materials Project

description: UZrNb crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent Zr and two equivalent Nb atoms. Both U–Zr bond lengths are 3.07 Å. Both U–Nb bond lengths are 2.79 Å. Zr is bonded in a 8-coordinate geometry to two equivalent U, four equivalent Zr, and two equivalent Nb atoms. All Zr–Zr bond lengths are 3.04 Å. Both Zr–Nb bond lengths are 3.00 Å. Nb is bonded in a 4-coordinate geometry to two equivalent U and two equivalent Zr atoms.
DOI: 10.17188/1736478
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Mg2Zn sheets oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Zn atoms to form a mixture of distorted corner and face-sharing MgZn3 cuboctahedra. All Mg–Zn bond lengths are 2.91 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1736479
title: Materials Data on AlGaRu2 by Materials Project

description: Ru2GaAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2GaAl ribbons oriented in the (1, 0, 0) direction. Ru is bonded in a linear geometry to one Ga and one Al atom. The Ru–Ga bond length is 2.44 Å. The Ru–Al bond length is 2.42 Å. Ga is bonded in a linear geometry to two equivalent Ru atoms. Al is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1736480
title: Materials Data on Y5(Co2Ge5)2 by Materials Project

description: Y5(Co2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Y–Co bond lengths are 3.30 Å. There are a spread of Y–Ge bond distances ranging from 3.17–3.26 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. All Y–Co bond lengths are 3.03 Å. There are a spread of Y–Ge bond distances ranging from 2.88–3.02 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Y–Co bond lengths are 3.15 Å. There are eight shorter (3.00 Å) and four longer (3.22 Å) Y–Ge bond lengths. Co is bonded in a 5-coordinate geometry to five Y and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.34–2.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to five Y, two equivalent Co, and three Ge atoms. There are one shorter (2.67 Å) and two longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Y, two equivalent Co, and two equivalent Ge atoms.
DOI: 10.17188/1736481
title: Materials Data on Cs2TlGaI6 by Materials Project

description: Cs2TlGaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent GaI6 octahedra. All Cs–I bond lengths are 4.37 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.33 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 2.84 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tl1+, and one Ga3+ atom.
DOI: 10.17188/1736482
title: Materials Data on Li3Co2NiO6 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: 10.17188/1736483
title: Materials Data on NdWO2 by Materials Project

description: NdWO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent O2- atoms to form edge-sharing NdO6 octahedra. There are two shorter (2.49 Å) and four longer (2.51 Å) Nd–O bond lengths. W2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.23 Å. O2- is bonded to three equivalent Nd2+ and two equivalent W2+ atoms to form a mixture of distorted edge and corner-sharing ONd3W2 trigonal bipyramids.
DOI: 10.17188/1736484
title: Materials Data on VOF3 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: 10.17188/1736485
title: Materials Data on Mn4(PO4)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: 10.17188/1736486
title: Materials Data on BaSi 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: 10.17188/1736487
title: Materials Data on Al4SiC4 by Materials Project

description: Al4SiC4 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with three equivalent AlC4 tetrahedra, corners with three equivalent SiC4 tetrahedra, corners with seven AlC4 trigonal pyramids, and edges with three equivalent SiC4 tetrahedra. There are one shorter (1.87 Å) and three longer (2.27 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are three shorter (1.97 Å) and one longer (2.09 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.93 Å) and one longer (2.40 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with seven AlC4 tetrahedra, and corners with three equivalent AlC4 trigonal pyramids. There are three shorter (2.01 Å) and one longer (2.03 Å) Al–C bond lengths. Si4+ is bonded to four C4- atoms to form SiC4 tetrahedra that share corners with three equivalent AlC4 tetrahedra, corners with six equivalent SiC4 tetrahedra, corners with three equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 trigonal pyramids. There is one shorter (1.75 Å) and three longer (2.14 Å) Si–C bond length. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to five Al3+ atoms. In the second C4- site, C4- is bonded to three equivalent Al3+ and three equivalent Si4+ atoms to form CAl3Si3 octahedra that share corners with three equivalent CAl3Si tetrahedra and edges with six equivalent CAl3Si3 octahedra. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl3Si tetrahedra and corners with six equivalent CAl5 trigonal bipyramids. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one Si4+ atom to form CAl3Si tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent CAl3Si tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°.
DOI: 10.17188/1736488
title: Materials Data on Gd3SnC by Materials Project

description: Gd3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a linear geometry to four equivalent Sn and two equivalent C atoms. All Gd–Sn bond lengths are 3.50 Å. Both Gd–C bond lengths are 2.48 Å. Sn is bonded to twelve equivalent Gd atoms to form SnGd12 cuboctahedra that share corners with twelve equivalent SnGd12 cuboctahedra, faces with six equivalent SnGd12 cuboctahedra, and faces with eight equivalent CGd6 octahedra. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share corners with six equivalent CGd6 octahedra and faces with eight equivalent SnGd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736489
title: Materials Data on Ca11(TiN5)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: 10.17188/1736490
title: Materials Data on YCr2Si2C by Materials Project

description: YCr2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Y–Si bond lengths are 3.05 Å. Both Y–C bond lengths are 2.63 Å. Cr+4.50+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent C4- atoms. All Cr–Si bond lengths are 2.44 Å. Both Cr–C bond lengths are 1.98 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cr+4.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å. C4- is bonded to two equivalent Y3+ and four equivalent Cr+4.50+ atoms to form corner-sharing CY2Cr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736491
title: Materials Data on Zr2VNi3 by Materials Project

description: Zr2VNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are three shorter (3.04 Å) and one longer (3.11 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 2.94 Å. There are three shorter (2.84 Å) and six longer (2.96 Å) Zr–Ni bond lengths. V is bonded to six equivalent Zr and six equivalent Ni atoms to form VZr6Ni6 cuboctahedra that share corners with six equivalent VZr6Ni6 cuboctahedra, corners with twelve equivalent NiZr6V2Ni4 cuboctahedra, edges with six equivalent VZr6Ni6 cuboctahedra, and faces with eighteen equivalent NiZr6V2Ni4 cuboctahedra. All V–Ni bond lengths are 2.47 Å. Ni is bonded to six equivalent Zr, two equivalent V, and four equivalent Ni atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen equivalent NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V2Ni4 cuboctahedra, faces with six equivalent VZr6Ni6 cuboctahedra, and faces with twelve equivalent NiZr6V2Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å.
DOI: 10.17188/1736492
title: Materials Data on InPtO3 by Materials Project

description: PtInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.01 Å. In1+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All In–O bond lengths are 2.85 Å. O2- is bonded in a linear geometry to two equivalent Pt5+ and four equivalent In1+ atoms.
DOI: 10.17188/1736493
title: Materials Data on LuTh(BRh)8 by Materials Project

description: ThLu(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.01 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Th–B bond lengths. Lu is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.95 Å) and eight longer (3.17 Å) Lu–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Lu–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Lu, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Lu, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.31 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Lu, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Lu, five Rh, and one B atom. The B–B bond length is 1.78 Å.