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Title: Materials Data on Os3C8SO8 by Materials Project

Abstract

Os(CO)3Os5C13S2O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and two Os5C13S2O13 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C3+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C3+ site, C3+ 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 C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In each Os5C13S2O13 cluster, there are five inequivalent Os2- sites. Inmore » the first Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There is two shorter (1.89 Å) and one longer (1.93 Å) Os–C bond length. The Os–S bond length is 2.31 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. The Os–S bond length is 2.45 Å. In the fourth Os2- site, Os2- is bonded in a 4-coordinate geometry to two C3+ and two S2- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are one shorter (2.37 Å) and one longer (2.50 Å) Os–S bond lengths. In the fifth Os2- site, Os2- is bonded in a 4-coordinate geometry to two C3+ and two S2- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are one shorter (2.35 Å) and one longer (2.45 Å) Os–S bond lengths. There are thirteen inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C3+ site, C3+ 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 C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C3+ site, C3+ 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 sixth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C3+ site, C3+ 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 C3+ site, C3+ 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 tenth C3+ site, C3+ 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 C3+ site, C3+ 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 twelfth C3+ site, C3+ 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 thirteenth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Os2- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Os2- and one O2- atom. The S–O bond length is 3.39 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.« less

Publication Date:
Other Number(s):
mp-648289
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; Os3C8SO8; C-O-Os-S
OSTI Identifier:
1280812
DOI:
https://doi.org/10.17188/1280812

Citation Formats

The Materials Project. Materials Data on Os3C8SO8 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1280812.
The Materials Project. Materials Data on Os3C8SO8 by Materials Project. United States. doi:https://doi.org/10.17188/1280812
The Materials Project. 2014. "Materials Data on Os3C8SO8 by Materials Project". United States. doi:https://doi.org/10.17188/1280812. https://www.osti.gov/servlets/purl/1280812. Pub date:Sat Jun 28 00:00:00 EDT 2014
@article{osti_1280812,
title = {Materials Data on Os3C8SO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Os(CO)3Os5C13S2O13 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and two Os5C13S2O13 clusters. In each Os(CO)3 cluster, Os2- is bonded in a 3-coordinate geometry to three C3+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C3+ site, C3+ 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 C3+ site, C3+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In each Os5C13S2O13 cluster, there are five inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There is two shorter (1.89 Å) and one longer (1.93 Å) Os–C bond length. The Os–S bond length is 2.31 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C3+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.92 Å. The Os–S bond length is 2.45 Å. In the fourth Os2- site, Os2- is bonded in a 4-coordinate geometry to two C3+ and two S2- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are one shorter (2.37 Å) and one longer (2.50 Å) Os–S bond lengths. In the fifth Os2- site, Os2- is bonded in a 4-coordinate geometry to two C3+ and two S2- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are one shorter (2.35 Å) and one longer (2.45 Å) Os–S bond lengths. There are thirteen inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C3+ site, C3+ 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 C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C3+ site, C3+ 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 sixth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C3+ site, C3+ 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 C3+ site, C3+ 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 tenth C3+ site, C3+ 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 C3+ site, C3+ 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 twelfth C3+ site, C3+ 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 thirteenth C3+ site, C3+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Os2- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Os2- and one O2- atom. The S–O bond length is 3.39 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.},
doi = {10.17188/1280812},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}