cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683793
title: Materials Data on W(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: 10.17188/1683794
title: Materials Data on CsHgBr2Cl by Materials Project

description: CsHgBr2Cl is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Br1- and four equivalent Cl1- atoms to form CsBr8Cl4 cuboctahedra that share corners with twelve equivalent CsBr8Cl4 cuboctahedra, faces with six equivalent CsBr8Cl4 cuboctahedra, and faces with eight equivalent HgBr4Cl2 octahedra. All Cs–Br bond lengths are 3.94 Å. All Cs–Cl bond lengths are 4.00 Å. Hg2+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form HgBr4Cl2 octahedra that share corners with six equivalent HgBr4Cl2 octahedra and faces with eight equivalent CsBr8Cl4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.83 Å. Both Hg–Cl bond lengths are 2.75 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1683795
title: Materials Data on TbCrO4 by Materials Project

description: TbCrO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.43 Å) Tb–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Cr5+ atom.
DOI: 10.17188/1683796
title: Materials Data on Te4N4ClOF20 by Materials Project

description: N4Te4OClF20 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. N3+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 2.06 Å. Te+2.75+ is bonded to six F1- atoms to form corner-sharing TeF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Te–F bond distances ranging from 1.90–2.23 Å. O2- is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both O–Cl bond lengths are 3.32 Å. There are four shorter (3.18 Å) and four longer (3.19 Å) O–F bond lengths. Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent N3+ and two equivalent O2- atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ and one O2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+2.75+ and one O2- atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Te+2.75+ atoms.
DOI: 10.17188/1683797
title: Materials Data on Sr3LaTi2Mn2O12 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: 10.17188/1683798
title: Materials Data on Sr2NdCu2RuO9 by Materials Project

description: Sr2NdRuCu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, faces with three equivalent RuO6 octahedra, and faces with five equivalent CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.88 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent NdO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent RuO6 octahedra, and faces with six equivalent CuO6 octahedra. There are six shorter (2.73 Å) and six longer (2.78 Å) Nd–O bond lengths. Ru6+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra, faces with two equivalent NdO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ru–O bond lengths are 1.94 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent CuO6 octahedra, faces with three equivalent NdO12 cuboctahedra, and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.94 Å) and three longer (2.02 Å) Cu–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 Nd3+, and two equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Nd3+, one Ru6+, and one Cu+2.50+ atom.
DOI: 10.17188/1683799
title: Materials Data on LiMgAlH6 by Materials Project

description: LiMgAlH6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with two equivalent AlH6 octahedra, corners with six equivalent MgH6 octahedra, and edges with two equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–H bond distances ranging from 1.86–1.99 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four equivalent AlH6 octahedra, corners with six equivalent LiH6 octahedra, and an edgeedge with one AlH6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mg–H bond distances ranging from 1.92–1.99 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra and edges with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Al–H bond lengths are 1.74 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent MgH6 octahedra and edges with three equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Al–H bond lengths are 1.75 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Al3+ atom. In the third H1- site, H1- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one Al3+ atom.
DOI: 10.17188/1683801
title: Materials Data on TiAsPd by Materials Project

description: TiPdAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Pd and five As atoms. There are two shorter (2.91 Å) and four longer (3.03 Å) Ti–Pd bond lengths. There are one shorter (2.68 Å) and four longer (2.77 Å) Ti–As bond lengths. Pd is bonded in a 12-coordinate geometry to six equivalent Ti and four As atoms. There are two shorter (2.47 Å) and two longer (2.58 Å) Pd–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Pd atoms.
DOI: 10.17188/1683802
title: Materials Data on VOF2 by Materials Project

description: VOF2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two VOF2 sheets oriented in the (1, 0, 0) direction. V4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–O bond lengths are 1.82 Å. There is two shorter (1.99 Å) and two longer (2.00 Å) V–F bond length. O2- is bonded in a linear geometry to two equivalent V4+ atoms. F1- is bonded in a water-like geometry to two equivalent V4+ atoms.
DOI: 10.17188/1683803
title: Materials Data on EuMg2H5 by Materials Project

description: Mg2EuH5 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one Mg2EuH5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five H atoms. There are four shorter (1.94 Å) and one longer (2.27 Å) Mg–H bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five H atoms. There are four shorter (1.95 Å) and one longer (2.27 Å) Mg–H bond lengths. Eu is bonded to twelve H atoms to form a mixture of corner and face-sharing EuH12 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.61 Å) Eu–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to two Mg and four equivalent Eu atoms to form HEu4Mg2 octahedra that share corners with four equivalent HEu4Mg2 octahedra, corners with sixteen equivalent HEu2Mg2 trigonal pyramids, edges with four equivalent HEu4Mg2 octahedra, and faces with eight equivalent HEu2Mg2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to two Mg and two equivalent Eu atoms to form distorted HEu2Mg2 trigonal pyramids that share corners with four equivalent HEu4Mg2 octahedra, corners with ten equivalent HEu2Mg2 trigonal pyramids, edges with five equivalent HEu2Mg2 trigonal pyramids, and faces with two equivalent HEu4Mg2 octahedra. The corner-sharing octahedral tilt angles are 58°.
DOI: 10.17188/1683804
title: Materials Data on Cd5Te4S by Materials Project

description: Cd5Te4S is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing CdTe3S tetrahedra. All Cd–Te bond lengths are 2.85 Å. The Cd–S bond length is 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing CdTeS3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–S bond lengths are 2.73 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. All Cd–Te bond lengths are 2.85 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SCd4 tetrahedra and corners with nine TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the fourth Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SCd4 tetrahedra and corners with nine TeCd4 tetrahedra. S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with six TeCd4 tetrahedra and corners with six equivalent SCd4 tetrahedra.
DOI: 10.17188/1683805
title: Materials Data on ErGe2Os by Materials Project

description: ErOsGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Os and eight Ge atoms. There are a spread of Er–Os bond distances ranging from 3.17–3.25 Å. There are a spread of Er–Ge bond distances ranging from 2.83–3.11 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to six Os and seven Ge atoms. There are a spread of Er–Os bond distances ranging from 3.22–3.34 Å. There are a spread of Er–Ge bond distances ranging from 2.91–3.08 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Er, one Os, and six Ge atoms. The Os–Os bond length is 2.90 Å. There are a spread of Os–Ge bond distances ranging from 2.48–2.75 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four Er, two equivalent Os, and six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.58–2.66 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four Os atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Er, three Os, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Er and four Os atoms.
DOI: 10.17188/1683806
title: Materials Data on CaNp(PO4)2 by Materials Project

description: CaNp(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.86 Å. Np4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Np–O bond distances ranging from 2.32–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Np4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Np4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Np4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Np4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Np4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Np4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Np4+, and one P5+ atom.
DOI: 10.17188/1683807
title: Materials Data on TlBiSe2 by Materials Project

description: TlBiSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with four equivalent TlSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.06 Å) and four longer (3.08 Å) Tl–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.06 Å) and four longer (3.08 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form SeTl4Bi2 octahedra that share corners with six equivalent SeTl4Bi2 octahedra and edges with twelve SeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683808
title: Materials Data on Pa3Re by Materials Project

description: Pa3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Pa and four equivalent Re atoms to form a mixture of distorted corner, edge, and face-sharing PaPa4Re4 tetrahedra. All Pa–Pa bond lengths are 3.05 Å. All Pa–Re bond lengths are 3.05 Å. In the second Pa site, Pa is bonded in a 8-coordinate geometry to eight equivalent Pa and six equivalent Re atoms. All Pa–Re bond lengths are 3.53 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen Pa atoms.
DOI: 10.17188/1683809
title: Materials Data on Ba6Br2N3Cl by Materials Project

description: Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaBrN3Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.84 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–Br bond length is 3.44 Å. Both Ba–Cl bond lengths are 3.43 Å. In the second Ba2+ site, Ba2+ is bonded to three N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3-, two equivalent Br1-, and one Cl1- atom to form a mixture of distorted edge and corner-sharing BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and one longer (2.85 Å) Ba–N bond lengths. Both Ba–Br bond lengths are 3.45 Å. The Ba–Cl bond length is 3.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1683810
title: Materials Data on Pu2Br2O by Materials Project

description: Pu2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pu2OBr2 cluster. Pu is bonded in a linear geometry to one O and one Br atom. The Pu–O bond length is 2.05 Å. The Pu–Br bond length is 2.64 Å. O is bonded in a linear geometry to two equivalent Pu atoms. Br is bonded in a single-bond geometry to one Pu atom.
DOI: 10.17188/1683811
title: Materials Data on ThUS2 by Materials Project

description: UThS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with six equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ThS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.81 Å) U–S bond lengths. Th is bonded to six S atoms to form ThS6 octahedra that share corners with six equivalent ThS6 octahedra, edges with four equivalent ThS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.81 Å) Th–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four equivalent U and two equivalent Th atoms to form a mixture of edge and corner-sharing STh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to two equivalent U and four equivalent Th atoms to form STh4U2 octahedra that share corners with six equivalent STh4U2 octahedra and edges with twelve STh2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683812
title: Materials Data on Ce(AsRh)2 by Materials Project

description: Ce(RhAs)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Rh and eight As atoms. There are four shorter (3.30 Å) and four longer (3.32 Å) Ce–Rh bond lengths. There are four shorter (3.25 Å) and four longer (3.29 Å) Ce–As bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent As atoms. All Rh–As bond lengths are 2.56 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five As atoms. There are one shorter (2.42 Å) and four longer (2.47 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms.
DOI: 10.17188/1683813
title: Materials Data on HoSc(BRh)8 by Materials Project

description: HoSc(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.18 Å) Ho–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.14 Å) Ho–B bond lengths. Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.14 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Ho, one Sc, and five B atoms. There are four shorter (2.21 Å) and one longer (2.26 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Ho, two equivalent Sc, and five B atoms. There are three shorter (2.21 Å) and two longer (2.22 Å) Rh–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Ho, one Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Ho, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å.