cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277444
title: Materials Data on RbPbF3 by Materials Project

description: RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form distorted corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.54 Å. In the second Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.19–2.54 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1277445
title: Materials Data on CsU2H3(C2O7)2 by Materials Project

description: CsU2H3(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Cs–H bond lengths are 3.41 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.59 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two equivalent H1+ atoms.
DOI: 10.17188/1277446
title: Materials Data on Ba5Tm8Zn4O21 by Materials Project

description: Ba5Tm8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.85 Å) and eight longer (2.91 Å) Ba–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three TmO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.26–2.41 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TmO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.27–2.45 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Tm3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Tm3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4TmZn octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tm3+ atoms to form distorted corner-sharing OBa2Tm4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277447
title: Materials Data on RbU2H5C4O15 by Materials Project

description: RbU2C4H5O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 2.90 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.28 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U4+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U4+ atom.
DOI: 10.17188/1277448
title: Materials Data on FeHO2 by Materials Project

description: FeOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Fe3+ and one H1+ atom.
DOI: 10.17188/1277451
title: Materials Data on ScTl(MoO4)2 by Materials Project

description: ScTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.13 Å) Sc–O bond lengths. 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 ScO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.74 Å) and three longer (1.82 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 three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+, one Mo6+, and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+, one Mo6+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1277452
title: Materials Data on Sm2SiTeO4 by Materials Project

description: Sm2SiTeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to four equivalent Te2- and six O2- atoms. There are two shorter (3.31 Å) and two longer (3.69 Å) Sm–Te bond lengths. There are a spread of Sm–O bond distances ranging from 2.48–2.51 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to three equivalent Te2- and six O2- atoms. There are a spread of Sm–Te bond distances ranging from 3.16–3.36 Å. There are a spread of Sm–O bond distances ranging from 2.46–2.62 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Te2- is bonded in a 1-coordinate geometry to seven Sm3+, two equivalent Te2-, and twelve O2- atoms. Both Te–Te bond lengths are 3.78 Å. There are a spread of Te–O bond distances ranging from 3.31–3.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and three equivalent Te2- atoms.
DOI: 10.17188/1277453
title: Materials Data on CrP3(HO5)2 by Materials Project

description: CrH2P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are two 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom.
DOI: 10.17188/1277454
title: Materials Data on Na4VHO5 (SG:62) 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: 10.17188/1277456
title: Materials Data on RbBa2N15 by Materials Project

description: RbBa2N15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to six N+0.33- atoms. There are a spread of Rb–N bond distances ranging from 3.08–3.17 Å. Ba2+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of Ba–N bond distances ranging from 2.88–3.31 Å. There are ten inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ba2+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded to one Rb1+, two equivalent Ba2+, and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NRbBa2N tetrahedra. The N–N bond length is 1.18 Å. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded to one Rb1+, two equivalent Ba2+, and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NRbBa2N tetrahedra. The N–N bond length is 1.19 Å. In the eighth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.
DOI: 10.17188/1277457
title: Materials Data on Ba5Ga5Pb by Materials Project

description: Ba5Ga5Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine Ga and one Pb atom. There are three shorter (3.54 Å) and six longer (3.57 Å) Ba–Ga bond lengths. The Ba–Pb bond length is 3.62 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to six Ga and three equivalent Pb atoms. There are three shorter (3.58 Å) and three longer (3.78 Å) Ba–Ga bond lengths. All Ba–Pb bond lengths are 4.19 Å. In the third Ba site, Ba is bonded to two equivalent Ga and three equivalent Pb atoms to form corner-sharing BaGa2Pb3 trigonal bipyramids. Both Ba–Ga bond lengths are 3.56 Å. All Ba–Pb bond lengths are 3.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Ba and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å. Pb is bonded to eleven Ba atoms to form distorted face-sharing PbBa11 trigonal bipyramids.
DOI: 10.17188/1277458
title: Materials Data on HgH24C8(I2N)2 by Materials Project

description: HgI4(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four HgI4 clusters. In each HgI4 cluster, Hg2+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Hg–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1277459
title: Materials Data on AlPd5 by Materials Project

description: AlPd5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to two equivalent Pd and three equivalent Al atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Pd–Pd bond lengths. There are two shorter (2.58 Å) and one longer (2.75 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded to ten Pd and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing PdAl2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.72–2.86 Å. Both Pd–Al bond lengths are 2.83 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Al atoms. There are two shorter (2.58 Å) and one longer (2.70 Å) Pd–Al bond lengths. In the fourth Pd site, Pd is bonded in a distorted single-bond geometry to two equivalent Pd and one Al atom. The Pd–Al bond length is 2.60 Å. In the fifth Pd site, Pd is bonded in a distorted single-bond geometry to three equivalent Pd and one Al atom. The Pd–Al bond length is 2.59 Å. Al is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1277460
title: Materials Data on H24RuC8(S2Cl)2 by Materials Project

description: RuC8H24(S2Cl)2 is Ammonia-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four RuC8H24(S2Cl)2 clusters. Ru2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. All Ru–S bond lengths are 2.38 Å. Both Ru–Cl bond lengths are 2.45 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the fourth C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are twelve 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ru2+ and two C2- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ru2+ and two C2- atoms. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.