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DOE OSTI2020

Materials Data on H12RuC4S2N2Cl2O5 by Materials Project

(CH3)4RuN2S2O5Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four RuN2S2O5Cl2 clusters. In each RuN2S2O5Cl2 cluster, Ru2+ is bonded in a distorted octahedral geometry to two N3-, two O2-, and two Cl1- atoms. There is one shorter (1.74 Å) and one longer (2.05 Å) Ru–N bond length. There are one shorter (2.07 Å) and one longer (2.16 Å) Ru–O bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Ru–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ru2+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru2+ and one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18RuC6S3N3ClO3 by Materials Project

(CH3)6RuN3S3O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules and two RuN3S3O3Cl clusters. In each RuN3S3O3Cl cluster, Ru4+ is bonded in an octahedral geometry to two N3-, three S2-, and one Cl1- atom. Both Ru–N bond lengths are 2.17 Å. There are two shorter (2.30 Å) and one longer (2.31 Å) Ru–S bond lengths. The Ru–Cl bond length is 2.46 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Ru4+ and one N3- atom. The N–N bond length is 1.19 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.18 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Ru4+ and one N3- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. There are three 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 single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H24RuC7S3NCl3O4 by Materials Project

(CH3)6RuS3(OCl)3CNH6O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules, four methylhydroxyammonium molecules, and four RuS3(OCl)3 clusters. In each RuS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ru–S bond lengths. All Ru–Cl bond lengths are 2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.51 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.50 Å. There are three 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 single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗