skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H13RuC5SN2(ClO)3 by Materials Project

Abstract

(CH3)2RuC3N2H7S(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methane molecules and two RuC3N2H7S(OCl)3 clusters. In each RuC3N2H7S(OCl)3 cluster, Ru2+ is bonded in a distorted octahedral geometry to one N3-, one S2-, one O2-, and three Cl1- atoms. The Ru–N bond length is 1.76 Å. The Ru–S bond length is 2.33 Å. The Ru–O bond length is 2.14 Å. There are a spread of Ru–Cl bond distances ranging from 2.34–2.42 Å. There are three inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length ismore » 1.27 Å. 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 three C+0.40+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.48 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 distorted bent 120 degrees geometry to one Ru2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- 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.« less

Publication Date:
Other Number(s):
mp-1204771
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H13RuC5SN2(ClO)3; C-Cl-H-N-O-Ru-S
OSTI Identifier:
1676777
DOI:
https://doi.org/10.17188/1676777

Citation Formats

The Materials Project. Materials Data on H13RuC5SN2(ClO)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676777.
The Materials Project. Materials Data on H13RuC5SN2(ClO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1676777
The Materials Project. 2019. "Materials Data on H13RuC5SN2(ClO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1676777. https://www.osti.gov/servlets/purl/1676777. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676777,
title = {Materials Data on H13RuC5SN2(ClO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3)2RuC3N2H7S(OCl)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methane molecules and two RuC3N2H7S(OCl)3 clusters. In each RuC3N2H7S(OCl)3 cluster, Ru2+ is bonded in a distorted octahedral geometry to one N3-, one S2-, one O2-, and three Cl1- atoms. The Ru–N bond length is 1.76 Å. The Ru–S bond length is 2.33 Å. The Ru–O bond length is 2.14 Å. There are a spread of Ru–Cl bond distances ranging from 2.34–2.42 Å. There are three inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+0.40+ site, C+0.40+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. 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 three C+0.40+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.48 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 distorted bent 120 degrees geometry to one Ru2+ and one C+0.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- 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.},
doi = {10.17188/1676777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}