cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287773
title: Materials Data on La(BRu)4 by Materials Project

description: La(RuB)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to eight equivalent B3- atoms. There are four shorter (2.97 Å) and four longer (3.03 Å) La–B bond lengths. Ru+2.25+ is bonded in a 4-coordinate geometry to five equivalent B3- atoms. There are a spread of Ru–B bond distances ranging from 2.15–2.74 Å. B3- is bonded in a 5-coordinate geometry to two equivalent La3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1287774
title: Materials Data on Ca19(Mg4H27)2 by Materials Project

description: Ca19(Mg4H27)2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.26–2.49 Å. In the second Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are four shorter (2.35 Å) and six longer (2.49 Å) Ca–H bond lengths. In the third Ca site, Ca is bonded to twelve equivalent H atoms to form CaH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Ca–H bond lengths are 2.50 Å. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one CaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.95 Å) and three longer (2.02 Å) Mg–H bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Ca atoms. In the second H site, H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra. In the third H site, H is bonded to three Ca and one Mg atom to form a mixture of distorted edge and corner-sharing HCa3Mg tetrahedra. In the fourth H site, H is bonded to two Ca and two equivalent Mg atoms to form distorted HCa2Mg2 tetrahedra that share corners with fourteen HCa4 tetrahedra and edges with seven HCa2Mg2 tetrahedra.
DOI: 10.17188/1287775
title: Materials Data on PrP2(HO)7 by Materials Project

description: PrP2H5O6H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two PrP2H5O6 sheets oriented in the (0, 0, 1) direction. In each PrP2H5O6 sheet, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to two H+0.14+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are five inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H+0.14+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom.
DOI: 10.17188/1287776
title: Materials Data on Sr(BRh)2 by Materials Project

description: Sr(RhB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to eight equivalent Rh and six equivalent B atoms. There are four shorter (3.09 Å) and four longer (3.34 Å) Sr–Rh bond lengths. There are two shorter (3.11 Å) and four longer (3.17 Å) Sr–B bond lengths. Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Rh–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sr and four equivalent Rh atoms.
DOI: 10.17188/1287777
title: Materials Data on ZnH12C6S2(N5O)2 by Materials Project

description: ZnC6H8(N5S)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and four ZnC6H8(N5S)2 clusters. In each ZnC6H8(N5S)2 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Zn–N bond length. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1287778
title: Materials Data on H2Pb4C(Cl3O2)2 by Materials Project

description: Pb4CH2(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.99–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.88–3.24 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.64 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Pb2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted corner-sharing ClPb4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1287779
title: Materials Data on Ba(BRh)2 by Materials Project

description: Ba(RhB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent B atoms. All Ba–Rh bond lengths are 3.49 Å. All Ba–B bond lengths are 3.50 Å. Rh is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent B atoms. All Rh–B bond lengths are 2.12 Å. B is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Rh atoms.
DOI: 10.17188/1287780
title: Materials Data on CoH2(SN)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: 10.17188/1287781
title: Materials Data on Li(YSi)2 by Materials Project

description: Li(YSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Li–Si bond lengths are 2.86 Å. Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are two shorter (2.93 Å) and four longer (3.02 Å) Y–Si bond lengths. Si is bonded in a 9-coordinate geometry to two equivalent Li, six equivalent Y, and one Si atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1287782
title: Materials Data on SrPHO4 by Materials Project

description: SrHPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.88 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 1.53–1.62 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 1.52–1.63 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Sr2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one P5+, and one H1+ atom.
DOI: 10.17188/1287783
title: Materials Data on H4CSN2 by Materials Project

description: CN2H4S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.71 Å. N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1287784
title: Materials Data on GdH18(IO3)3 by Materials Project

description: Gd(H2O)9(I)3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Gd(H2O)9 clusters. In each Gd(H2O)9 cluster, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.45–2.51 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms.
DOI: 10.17188/1287785
title: Materials Data on H7CSN3O4 by Materials Project

description: CN3H6HSO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four guanidinium molecules and two HSO4 ribbons oriented in the (0, 1, 0) direction. In each HSO4 ribbon, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are four 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 single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom.
DOI: 10.17188/1287786
title: Materials Data on MgCuP by Materials Project

description: MgCuP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five equivalent P3- atoms to form distorted MgP5 trigonal bipyramids that share corners with eight equivalent CuP4 tetrahedra, corners with eight equivalent MgP5 trigonal bipyramids, edges with six equivalent CuP4 tetrahedra, and edges with six equivalent MgP5 trigonal bipyramids. There are a spread of Mg–P bond distances ranging from 2.60–2.77 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent CuP4 tetrahedra, corners with eight equivalent MgP5 trigonal bipyramids, edges with two equivalent CuP4 tetrahedra, and edges with six equivalent MgP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.40–2.48 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Mg2+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1287787
title: Materials Data on Hf3Cu8 by Materials Project

description: Cu8Hf3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.03 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to thirteen Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.65–3.12 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to five Hf and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.81 Å. In the second Cu site, Cu is bonded to three Hf and nine Cu atoms to form distorted CuHf3Cu9 cuboctahedra that share corners with five equivalent CuHf5Cu7 cuboctahedra and faces with four CuHf3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.63 Å. In the third Cu site, Cu is bonded to five Hf and seven Cu atoms to form CuHf5Cu7 cuboctahedra that share corners with five equivalent CuHf3Cu9 cuboctahedra, edges with two equivalent CuHf5Cu7 cuboctahedra, and faces with two equivalent CuHf3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.56 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to four Hf and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.97 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to five Hf and seven Cu atoms. The Cu–Cu bond length is 2.51 Å. In the sixth Cu site, Cu is bonded in a 5-coordinate geometry to six Hf and five Cu atoms.
DOI: 10.17188/1287789
title: Materials Data on MoH2N2Cl5O by Materials Project

description: MoH2OCl5N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four pentachloromolybdenum hydrate molecules.
DOI: 10.17188/1287791
title: Materials Data on Na3LiMo2(H6O7)2 by Materials Project

description: Na3LiMo2(H6O7)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.58 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.94 Å) and three longer (1.97 Å) Li–O bond length. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.77 Å) and three longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.79 Å) and three longer (1.81 Å) Mo–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Li1+, and two H1+ atoms.
DOI: 10.17188/1287793
title: Materials Data on CoHRu3(CO)13 by Materials Project

description: RuRu2HCo(CO)4(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, four Co(CO)4 clusters, and four Ru2H clusters. In each Co(CO)4 cluster, Co2+ is bonded in a distorted trigonal pyramidal geometry to four C+0.92+ atoms. There are a spread of Co–C bond distances ranging from 1.75–1.89 Å. There are four inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+0.92+ site, C+0.92+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In each Ru2H cluster, Ru+3.67+ is bonded in a 1-coordinate geometry to one H1+ atom. The Ru–H bond length is 1.80 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent Ru+3.67+ atoms.