cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696707
title: Materials Data on TiGeS3 by Materials Project

description: TiGeS3 is trigonal omega-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two TiGeS3 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. Ge4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.41 Å) and one longer (2.47 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti2+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Ti2+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti2+ and one Ge4+ atom.
DOI: 10.17188/1696708
title: Materials Data on FeSe by Materials Project

description: FeSe is Modderite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Se bond distances ranging from 2.52–2.56 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms.
DOI: 10.17188/1696709
title: Materials Data on NiH12(ClO6)2 by Materials Project

description: Ni(H2O)6(ClO3)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four nsvfpfuroxfzjs-uhfffaoysa-n molecules and eight ClO3 clusters. In each ClO3 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1696710
title: Materials Data on Ta2VIr by Materials Project

description: Ta2VIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VIr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Ir atom. The Ta–V bond length is 2.17 Å. The Ta–Ir bond length is 2.30 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Ir is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1696712
title: Materials Data on PrAlNi4 by Materials Project

description: PrNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Pr–Ni bond distances ranging from 2.83–3.20 Å. All Pr–Al bond lengths are 3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent Pr, six Ni, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiPr4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to four equivalent Pr and eight Ni atoms.
DOI: 10.17188/1696714
title: Materials Data on HfSnPd2 by Materials Project

description: Pd2HfSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2HfSn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Pd atoms. Both Hf–Pd bond lengths are 2.30 Å. Pd is bonded in a linear geometry to one Hf and one Sn atom. The Pd–Sn bond length is 2.66 Å. Sn is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1696715
title: Materials Data on NaAl(SO7)2 by Materials Project

description: Na(SO4)2AlO6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four AlO6 clusters and two Na(SO4)2 ribbons oriented in the (1, 0, 0) direction. In each AlO6 cluster, Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.84–1.86 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a single-bond geometry to one Al atom. In the fifth O site, O is bonded in a single-bond geometry to one Al atom. In the sixth O site, O is bonded in a single-bond geometry to one Al atom. In each Na(SO4)2 ribbon, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1696716
title: Materials Data on NiPO4F 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: 10.17188/1696717
title: Materials Data on CrSi2Tc by Materials Project

description: CrTcSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrTcSi2 ribbons oriented in the (1, 0, 0) direction. Cr3+ is bonded in a linear geometry to two equivalent Si atoms. Both Cr–Si bond lengths are 2.42 Å. Tc3- is bonded in a linear geometry to two equivalent Si atoms. Both Tc–Si bond lengths are 2.31 Å. Si is bonded in a linear geometry to one Cr3+ and one Tc3- atom.
DOI: 10.17188/1696718
title: Materials Data on Li2MnN2 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: 10.17188/1696719
title: Materials Data on Mn6Mo6P7 by Materials Project

description: Mo6Mn6P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.44–2.49 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to two equivalent Mn and five P atoms. Both Mo–Mn bond lengths are 2.73 Å. There are a spread of Mo–P bond distances ranging from 2.43–2.57 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.48–2.57 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Mo and four P atoms. There are a spread of Mn–P bond distances ranging from 2.26–2.44 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to five Mo and three Mn atoms. In the second P site, P is bonded in a 2-coordinate geometry to five Mo and three Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1696720
title: Materials Data on Li3CoO2F 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: 10.17188/1696721
title: Materials Data on FeBiO3 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: 10.17188/1696722
title: Materials Data on TbGa3(BO3)4 by Materials Project

description: TbGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Tb–O bond lengths are 2.35 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent TbO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.
DOI: 10.17188/1696723
title: Materials Data on NiP3H12NO7 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: 10.17188/1696724
title: Materials Data on Pu2HgGe by Materials Project

description: Pu2HgGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ge atoms. All Pu–Hg bond lengths are 3.12 Å. All Pu–Ge bond lengths are 3.12 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pu atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Pu atoms.
DOI: 10.17188/1696726
title: Materials Data on Yb6Al43Mo4 by Materials Project

description: Yb6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Mo, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–Mo bond length is 3.50 Å. There are a spread of Yb–Al bond distances ranging from 3.08–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.72 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.84 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Yb, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.85 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.10 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.00 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å. In the sixth Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one Mo, and six Al atoms.
DOI: 10.17188/1696728
title: Materials Data on PaGa3 by Materials Project

description: PaGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve equivalent Ga atoms to form a mixture of distorted face and corner-sharing PaGa12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.14 Å) Pa–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to four equivalent Pa and six equivalent Ga atoms. There are four shorter (2.80 Å) and two longer (2.82 Å) Ga–Ga bond lengths.
DOI: 10.17188/1696729
title: Materials Data on EuTmB12 by Materials Project

description: TmEuB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Tm–B bond lengths are 3.02 Å. Eu3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Eu–B bond lengths are 3.02 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Tm3+, two equivalent Eu3+, and five equivalent B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length.
DOI: 10.17188/1696730
title: Materials Data on Li8NbNi3(PO4)6 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: 10.17188/1696731
title: Materials Data on ZnGe(OF)6 by Materials Project

description: ZnO6GeF6 is Tetraauricupride structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three GeF6 clusters and three zinc;hexahydrate molecules. In each GeF6 cluster, Ge is bonded in an octahedral geometry to six equivalent F atoms. All Ge–F bond lengths are 1.83 Å. F is bonded in a single-bond geometry to one Ge atom.
DOI: 10.17188/1696732
title: Materials Data on Na7Cr3Co(PO4)6 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: 10.17188/1696734
title: Materials Data on K3B3O10 by Materials Project

description: K3B3O10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.64–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two BO4 tetrahedra, edges with four KO8 hexagonal bipyramids, and edges with two BO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. In the third K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two BO4 tetrahedra, edges with four KO8 hexagonal bipyramids, and edges with two BO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, a cornercorner with one BO4 tetrahedra, and edges with two KO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.44–1.48 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, a cornercorner with one BO4 tetrahedra, and edges with two KO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three K and one B atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to three K and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one B atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one B atom.
DOI: 10.17188/1696735
title: Materials Data on Cs3CeCl6 by Materials Project

description: Cs3CeCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.69–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.89 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.73–2.78 Å. In the second Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.76 Å) and four longer (2.78 Å) Ce–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Cs1+ and one Ce3+ atom to form distorted face-sharing ClCs4Ce square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom.
DOI: 10.17188/1696736
title: Materials Data on CeTh2S3 by Materials Project

description: Th2CeS3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to six S atoms to form ThS6 octahedra that share corners with three equivalent ThS6 octahedra, corners with three equivalent CeS6 octahedra, edges with three equivalent CeS6 octahedra, and edges with nine equivalent ThS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.86 Å) and three longer (2.87 Å) Th–S bond lengths. Ce is bonded to six equivalent S atoms to form CeS6 octahedra that share corners with six equivalent ThS6 octahedra, edges with six equivalent ThS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ce–S bond lengths are 2.85 Å. There are two inequivalent S sites. In the first S site, S is bonded to three equivalent Th and three equivalent Ce atoms to form a mixture of edge and corner-sharing SCe3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing STh6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1696737
title: Materials Data on CeCo9Si4 by Materials Project

description: CeCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.23 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a 6-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.46 Å) and two longer (2.52 Å) Co–Si bond lengths. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.30–2.43 Å. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Ce3+, nine Co+1.44+, and one Si4- atom. The Si–Si bond length is 2.77 Å.
DOI: 10.17188/1696738
title: Materials Data on Yb5CdCu2 by Materials Project

description: Yb5Cu2Cd crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Cu and two equivalent Cd atoms. All Yb–Cu bond lengths are 3.11 Å. Both Yb–Cd bond lengths are 3.60 Å. In the second Yb site, Yb is bonded to three equivalent Cu and two equivalent Cd atoms to form a mixture of distorted corner, edge, and face-sharing YbCd2Cu3 trigonal bipyramids. There are two shorter (2.99 Å) and one longer (3.08 Å) Yb–Cu bond lengths. Both Yb–Cd bond lengths are 3.32 Å. Cu is bonded in a 9-coordinate geometry to eight Yb and one Cu atom. The Cu–Cu bond length is 2.59 Å. Cd is bonded in a 10-coordinate geometry to ten Yb atoms.
DOI: 10.17188/1696739
title: Materials Data on Er2(B2Rh3)3 by Materials Project

description: Er2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Er–Rh bond lengths are 3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four B atoms. There are two shorter (2.14 Å) and two longer (2.17 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to six Rh atoms.