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Title: Materials Data on H3Os4C12ClO12 by Materials Project

Abstract

Os4C12H3O12Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os4C12H3O12Cl clusters. there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted square pyramidal geometry to three C+2.50+, one H1+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. The Os–H bond length is 1.78 Å. The Os–Cl bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Os–C bond length. There is one shorter (1.83 Å) and one longer (1.85 Å) Os–H bond length. In the third Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+, one H1+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. The Os–H bond length is 1.79 Å. The Os–Cl bond length is 2.50 Å. In the fourth Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. There ismore » one shorter (1.82 Å) and one longer (1.87 Å) Os–H bond length. There are twelve inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. Cl1- is bonded in an L-shaped geometry to two Os2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707931
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; H3Os4C12ClO12; C-Cl-H-O-Os
OSTI Identifier:
1286516
DOI:
10.17188/1286516

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H3Os4C12ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286516.
Persson, Kristin, & Project, Materials. Materials Data on H3Os4C12ClO12 by Materials Project. United States. doi:10.17188/1286516.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H3Os4C12ClO12 by Materials Project". United States. doi:10.17188/1286516. https://www.osti.gov/servlets/purl/1286516. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286516,
title = {Materials Data on H3Os4C12ClO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Os4C12H3O12Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os4C12H3O12Cl clusters. there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted square pyramidal geometry to three C+2.50+, one H1+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. The Os–H bond length is 1.78 Å. The Os–Cl bond length is 2.49 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Os–C bond length. There is one shorter (1.83 Å) and one longer (1.85 Å) Os–H bond length. In the third Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+, one H1+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.87–1.93 Å. The Os–H bond length is 1.79 Å. The Os–Cl bond length is 2.50 Å. In the fourth Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.82 Å) and one longer (1.87 Å) Os–H bond length. There are twelve inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.50+ site, C+2.50+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. Cl1- is bonded in an L-shaped geometry to two Os2- atoms.},
doi = {10.17188/1286516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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