Materials Data on H18RuC6S3N3ClO3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286162· OSTI ID:1286162

(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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1286162
• Report Number(s): mp-706304
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-N-O-Ru-S
H18RuC6S3N3ClO3
crystal structure