cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707136
title: Materials Data on AlP(HO2)2 by Materials Project

description: AlPO4H2 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one AlPO4 framework. In the AlPO4 framework, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1707137
title: Materials Data on Li2U3V2O15 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: 10.17188/1707138
title: Materials Data on Sn4Rh by Materials Project

description: RhSn4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Rh is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.76–2.90 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the second Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Rh atoms. In the third Sn site, Sn is bonded in a distorted bent 120 degrees geometry to two equivalent Rh atoms.
DOI: 10.17188/1707139
title: Materials Data on W2O5 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: 10.17188/1707140
title: Materials Data on AlFe3(SO7)6 by Materials Project

description: (Fe(SO5)2)3AlO6(O2)3 crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of six oxygen molecules, two AlO6 clusters, and two Fe(SO5)2 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.84 Å. O is bonded in a single-bond geometry to one Al atom. In each Fe(SO5)2 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent SO4 tetrahedra. There is three shorter (1.79 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.01 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1707141
title: Materials Data on Er3(Si3Pd10)2 by Materials Project

description: Er3(Pd10Si3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Er–Pd bond lengths are 3.01 Å. In the second Er site, Er is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Er–Pd bond lengths are 2.85 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to one Er and two equivalent Si atoms. Both Pd–Si bond lengths are 2.42 Å. In the second Pd site, Pd is bonded to one Er and three equivalent Si atoms to form a mixture of edge and corner-sharing PdErSi3 tetrahedra. All Pd–Si bond lengths are 2.48 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1707142
title: Materials Data on Mn4O7F 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: 10.17188/1707143
title: Materials Data on Rb3SmCl6 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: 10.17188/1707145
title: Materials Data on Ce3SiN3O2 by Materials Project

description: Ce3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted q6 geometry to six N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.74–2.82 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are two shorter (2.36 Å) and four longer (2.68 Å) Ce–N bond lengths. Both Ce–O bond lengths are 2.53 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All Ce–N bond lengths are 2.65 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.37 Å) and two longer (2.69 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.43–2.71 Å. Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ce3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°.
DOI: 10.17188/1707146
title: Materials Data on K2RbAlF6 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: 10.17188/1707147
title: Materials Data on CeH3 by Materials Project

description: CeH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded to twelve H1- atoms to form a mixture of distorted edge, face, and corner-sharing CeH12 cuboctahedra. There are eight shorter (2.36 Å) and four longer (2.57 Å) Ce–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing HCe4 tetrahedra. In the second H1- site, H1- is bonded in a square co-planar geometry to four equivalent Ce3+ atoms.
DOI: 10.17188/1707148
title: Materials Data on La5Pb3O by Materials Project

description: La5Pb3O crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted single-bond geometry to five Pb and one O atom. There are a spread of La–Pb bond distances ranging from 3.38–3.66 Å. The La–O bond length is 2.38 Å. In the second La site, La is bonded in a distorted single-bond geometry to five Pb and one O atom. There are a spread of La–Pb bond distances ranging from 3.37–3.65 Å. The La–O bond length is 2.38 Å. In the third La site, La is bonded to six Pb atoms to form distorted corner-sharing LaPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of La–Pb bond distances ranging from 3.38–3.81 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight La atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to ten La atoms. O is bonded in a tetrahedral geometry to four La atoms.
DOI: 10.17188/1707149
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.87 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.17 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.18 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.91 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.35 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to four Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.39 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to three Mg2+ and three Si+1.33- atoms.
DOI: 10.17188/1707150
title: Materials Data on Am3Se4 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: 10.17188/1707151
title: Materials Data on Hg3As8(S4Br3)2 by Materials Project

description: Hg3As8(S4Br3)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Hg3As8(S4Br3)2 clusters. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent Br1- atoms. Both Hg–Br bond lengths are 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a single-bond geometry to one S2- atom. The Hg–S bond length is 3.25 Å. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) As–S bond lengths. In the second As2+ site, As2+ is bonded in a water-like geometry to one S2- and one Br1- atom. The As–S bond length is 2.31 Å. The As–Br bond length is 2.41 Å. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.32 Å. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.16 Å) and one longer (2.22 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two As2+ and one Br1- atom. The S–Br bond length is 2.85 Å. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+, one As2+, and one Br1- atom. The S–Br bond length is 2.21 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one S2- atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Hg2+ and one S2- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one As2+ atom.
DOI: 10.17188/1707152
title: Materials Data on Sr3(CoO3)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: 10.17188/1707153
title: Materials Data on VCuO4 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: 10.17188/1707155
title: Materials Data on Li2(NiO2)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: 10.17188/1707156
title: Materials Data on V3Cr3(SbO8)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: 10.17188/1707157
title: Materials Data on MgTi by Materials Project

description: MgTi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. All Mg–Ti bond lengths are 2.91 Å. Ti is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1707158
title: Materials Data on Cs2UNb6(Cl5O)3 by Materials Project

description: Cs2UNb6Cl15O3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–4.10 Å. U4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.34 Å) U–O bond lengths. There are three inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Nb+2.50+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms.
DOI: 10.17188/1707159
title: Materials Data on Yb2C by Materials Project

description: Yb2C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Yb2C sheets oriented in the (0, 0, 1) direction. Yb2+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Yb–C bond lengths are 2.53 Å. C4- is bonded to six equivalent Yb2+ atoms to form distorted edge-sharing CYb6 octahedra.
DOI: 10.17188/1707160
title: Materials Data on Ga4Bi3As by Materials Project

description: Ga4Bi3As is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Bi and one As atom to form corner-sharing GaBi3As tetrahedra. All Ga–Bi bond lengths are 2.78 Å. The Ga–As bond length is 2.51 Å. In the second Ga site, Ga is bonded to four Bi atoms to form corner-sharing GaBi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.78 Å) Ga–Bi bond lengths. In the third Ga site, Ga is bonded to four Bi atoms to form corner-sharing GaBi4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Ga–Bi bond lengths. In the fourth Ga site, Ga is bonded to one Bi and three equivalent As atoms to form corner-sharing GaBiAs3 tetrahedra. The Ga–Bi bond length is 2.81 Å. All Ga–As bond lengths are 2.68 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to four Ga atoms to form BiGa4 tetrahedra that share corners with three equivalent AsGa4 tetrahedra and corners with nine BiGa4 tetrahedra. In the second Bi site, Bi is bonded to four Ga atoms to form corner-sharing BiGa4 tetrahedra. In the third Bi site, Bi is bonded to four Ga atoms to form BiGa4 tetrahedra that share corners with three equivalent AsGa4 tetrahedra and corners with nine BiGa4 tetrahedra. As is bonded to four Ga atoms to form AsGa4 tetrahedra that share corners with six BiGa4 tetrahedra and corners with six equivalent AsGa4 tetrahedra.
DOI: 10.17188/1707161
title: Materials Data on NaAs3(PbO3)4 by Materials Project

description: NaAs3(PbO3)4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.07 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.03 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom.
DOI: 10.17188/1707162
title: Materials Data on KHgBr3O by Materials Project

description: KHgOBr3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K is bonded in a 3-coordinate geometry to three equivalent O and five Br atoms. There are one shorter (2.89 Å) and two longer (3.06 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.48–3.53 Å. Hg is bonded to four Br atoms to form corner-sharing HgBr4 tetrahedra. There are a spread of Hg–Br bond distances ranging from 2.59–2.82 Å. O is bonded in a rectangular see-saw-like geometry to three equivalent K and one Br atom. The O–Br bond length is 1.80 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Hg, and one O atom. In the second Br site, Br is bonded in a 4-coordinate geometry to three equivalent K and one Hg atom. In the third Br site, Br is bonded in a water-like geometry to two equivalent Hg atoms.
DOI: 10.17188/1707163
title: Materials Data on KGa by Materials Project

description: KGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are a spread of K–Ga bond distances ranging from 3.41–3.66 Å. Ga is bonded in a 8-coordinate geometry to six equivalent K and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.49 Å.
DOI: 10.17188/1707164
title: Materials Data on Hf4NiRh by Materials Project

description: Hf4RhNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to three equivalent Rh and three equivalent Ni atoms. All Hf–Rh bond lengths are 2.91 Å. All Hf–Ni bond lengths are 2.61 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Rh atoms. Both Hf–Rh bond lengths are 2.86 Å. In the third Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Rh and two equivalent Ni atoms. Both Hf–Rh bond lengths are 3.04 Å. Both Hf–Ni bond lengths are 2.57 Å. Rh is bonded in a 12-coordinate geometry to nine Hf atoms. Ni is bonded in a 6-coordinate geometry to six Hf atoms.