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Title: Materials Data on CoH16RuN10ClO10 by Materials Project

Abstract

RuH(NO2)5CoN5H15Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CoN5H15Cl clusters and four RuH(NO2)5 clusters. In each CoN5H15Cl cluster, Co2+ is bonded in an octahedral geometry to five N+0.20- and one Cl1- atom. There are a spread of Co–N bond distances ranging from 1.95–1.99 Å. The Co–Cl bond length is 2.31 Å. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In themore » fifth N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom. In each RuH(NO2)5 cluster, Ru5+ is bonded in an octahedral geometry to five N+0.20- and one O2- atom. There are a spread of Ru–N bond distances ranging from 1.77–2.15 Å. The Ru–O bond length is 1.98 Å. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a linear geometry to one Ru5+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. 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 single-bond geometry to one N+0.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ru5+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-744774
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; CoH16RuN10ClO10; Cl-Co-H-N-O-Ru
OSTI Identifier:
1288325
DOI:
https://doi.org/10.17188/1288325

Citation Formats

The Materials Project. Materials Data on CoH16RuN10ClO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288325.
The Materials Project. Materials Data on CoH16RuN10ClO10 by Materials Project. United States. doi:https://doi.org/10.17188/1288325
The Materials Project. 2020. "Materials Data on CoH16RuN10ClO10 by Materials Project". United States. doi:https://doi.org/10.17188/1288325. https://www.osti.gov/servlets/purl/1288325. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288325,
title = {Materials Data on CoH16RuN10ClO10 by Materials Project},
author = {The Materials Project},
abstractNote = {RuH(NO2)5CoN5H15Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CoN5H15Cl clusters and four RuH(NO2)5 clusters. In each CoN5H15Cl cluster, Co2+ is bonded in an octahedral geometry to five N+0.20- and one Cl1- atom. There are a spread of Co–N bond distances ranging from 1.95–1.99 Å. The Co–Cl bond length is 2.31 Å. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.20- site, N+0.20- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom. In each RuH(NO2)5 cluster, Ru5+ is bonded in an octahedral geometry to five N+0.20- and one O2- atom. There are a spread of Ru–N bond distances ranging from 1.77–2.15 Å. The Ru–O bond length is 1.98 Å. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a linear geometry to one Ru5+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+0.20- site, N+0.20- is bonded in a distorted trigonal planar geometry to one Ru5+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. 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 single-bond geometry to one N+0.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ru5+ and one H1+ atom.},
doi = {10.17188/1288325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}