cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688063
title: Materials Data on TiAlNi by Materials Project

description: TiNiAl is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.95–3.28 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. The Ti–Ti bond length is 2.76 Å. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. There are one shorter (2.95 Å) and two longer (3.05 Å) Ti–Ti bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. Both Ti–Ti bond lengths are 3.05 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. In the fifth Ti site, Ti is bonded in a 6-coordinate geometry to four Ti, seven Ni, and five Al atoms. There are one shorter (2.76 Å) and one longer (2.95 Å) Ti–Ti bond lengths. There are a spread of Ti–Ni bond distances ranging from 2.79–2.98 Å. There are a spread of Ti–Al bond distances ranging from 2.81–2.95 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Ni, and seven Al atoms. The Ti–Ti bond length is 3.28 Å. There are a spread of Ti–Ni bond distances ranging from 2.71–3.00 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ti and six Al atoms to form a mixture of distorted edge and corner-sharing NiTi6Al6 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.40–2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ti, four Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.62 Å. Both Ni–Al bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Ti, four equivalent Ni, and two equivalent Al atoms to form a mixture of distorted edge and corner-sharing NiTi6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Ti, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.59 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Ti, two equivalent Ni, and four Al atoms. There are one shorter (2.45 Å) and one longer (2.57 Å) Al–Al bond lengths.
DOI: 10.17188/1688064
title: Materials Data on H6C2SO4 by Materials Project

description: (CH3)2SO4 is gamma plutonium structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight dimethyl sulfate molecules. C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one SO4 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CH3O tetrahedra. There is two shorter (1.43 Å) and two longer (1.59 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one S2- atom.
DOI: 10.17188/1688065
title: Materials Data on LaZr2F11 by Materials Project

description: LaZr2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) La–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom.
DOI: 10.17188/1688066
title: Materials Data on Na7Al12Si12H6ClO48 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: 10.17188/1688068
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.
DOI: 10.17188/1688069
title: Materials Data on Li3Fe(CoO2)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: 10.17188/1688070
title: Materials Data on Sr8Rh5 by Materials Project

description: Sr8Rh5 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five Rh atoms. There are a spread of Sr–Rh bond distances ranging from 3.15–3.18 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1688071
title: Materials Data on Sb3Cl9OF4 by Materials Project

description: Sb3OCl9F4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb3OCl9F4 clusters. there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.91–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to one O2-, three Cl1-, and two F1- atoms to form SbCl3OF2 octahedra that share a cornercorner with one SbCl3F3 octahedra and an edgeedge with one SbCl3OF2 octahedra. The corner-sharing octahedral tilt angles are 32°. The Sb–O bond length is 1.97 Å. All Sb–Cl bond lengths are 2.32 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Sb–F bond lengths. In the third Sb5+ site, Sb5+ is bonded to one O2-, three Cl1-, and two F1- atoms to form SbCl3OF2 octahedra that share a cornercorner with one SbCl3F3 octahedra and an edgeedge with one SbCl3OF2 octahedra. The corner-sharing octahedral tilt angles are 31°. The Sb–O bond length is 1.97 Å. All Sb–Cl bond lengths are 2.32 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Sb–F bond lengths. O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1688072
title: Materials Data on NaClO3 by Materials Project

description: NaClO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one Na2O3Cl2 sheet oriented in the (1, 1, 1) direction. In the Na2O3Cl2 sheet, there are four inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.75 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.74 Å. In the third Na site, Na is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.70 Å) and one longer (2.71 Å) Na–Cl bond lengths. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.67–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Na atoms.
DOI: 10.17188/1688073
title: Materials Data on RbEr(WO4)2 by Materials Project

description: RbEr(WO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.21 Å. Er3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.81 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.39 Å. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Er3+, and two W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, two equivalent Er3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two W6+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Er3+, and one W6+ atom.
DOI: 10.17188/1688074
title: Materials Data on Sr2CdGa by Materials Project

description: Sr2CdGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Ga atoms. All Sr–Cd bond lengths are 3.45 Å. All Sr–Ga bond lengths are 3.45 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1688075
title: Materials Data on LiCr(PO3)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: 10.17188/1688076
title: Materials Data on Ho2Ni2Sn by Materials Project

description: Ho2Ni2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.79 Å) and four longer (2.87 Å) Ho–Ni bond lengths. All Ho–Sn bond lengths are 3.27 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Ho, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.54 Å. Both Ni–Sn bond lengths are 2.88 Å. Sn is bonded to eight equivalent Ho and four equivalent Ni atoms to form a mixture of face and corner-sharing SnHo8Ni4 cuboctahedra.
DOI: 10.17188/1688077
title: Materials Data on Ba3Eu(BO2)9 by Materials Project

description: EuBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.94 Å) Ba–O bond lengths. Eu3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Eu–O bond lengths are 2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Eu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1688078
title: Materials Data on KCuS3 by Materials Project

description: KCuS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five S+0.67- atoms. There are four shorter (3.08 Å) and one longer (3.16 Å) K–S bond lengths. Cu1+ is bonded to six S+0.67- atoms to form a mixture of distorted edge and corner-sharing CuS6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.28–2.56 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cu1+ atoms. In the second S+0.67- site, S+0.67- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms. In the third S+0.67- site, S+0.67- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1688079
title: Materials Data on LiVP2HO8 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: 10.17188/1688080
title: Materials Data on K2RuBr6 by Materials Project

description: K2RuBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.45–3.73 Å. Ru4+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ru–Br bond distances ranging from 2.43–2.54 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ru4+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru4+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru4+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ru4+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru4+ atom.
DOI: 10.17188/1688081
title: Materials Data on YFe12 by Materials Project

description: YFe12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twenty Fe atoms. There are twelve shorter (3.03 Å) and eight longer (3.22 Å) Y–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.90 Å. In the second Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeY2Fe10 cuboctahedra. There are two shorter (2.35 Å) and four longer (2.43 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.71 Å.
DOI: 10.17188/1688082
title: Materials Data on MnF4 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: 10.17188/1688083
title: Materials Data on Cr3Ru3C2 by Materials Project

description: Cr3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent C atoms. All Cr–Ru bond lengths are 2.66 Å. All Cr–C bond lengths are 1.92 Å. In the second Cr site, Cr is bonded to six equivalent C atoms to form edge-sharing CrC6 octahedra. All Cr–C bond lengths are 2.03 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to three equivalent Cr and three equivalent Ru atoms to form distorted RuCr3Ru3 cuboctahedra that share corners with nine RuCr3Ru3 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with fifteen RuCr3Ru3 cuboctahedra, and a faceface with one CCr6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ru–Ru bond lengths are 2.72 Å. In the second Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with eighteen RuCr3Ru3 cuboctahedra, edges with eighteen RuCr3Ru3 cuboctahedra, and faces with six equivalent RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. C is bonded to six Cr atoms to form CCr6 octahedra that share corners with six equivalent RuCr3Ru3 cuboctahedra, corners with three equivalent CCr6 octahedra, edges with nine equivalent CCr6 octahedra, and a faceface with one RuCr3Ru3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.