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Title: Materials Data on HOs6C18S2O19 by Materials Project

Abstract

Os(CO)4Os5C14HS2O15 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and two Os5C14HS2O15 clusters. In each Os(CO)4 cluster, Os+1.17- is bonded in a rectangular see-saw-like geometry to four C+2.67+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.95 Å. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. Inmore » the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each Os5C14HS2O15 cluster, there are five inequivalent Os+1.17- sites. In the first Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+, one S2-, and one O2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. The Os–S bond length is 2.51 Å. The Os–O bond length is 2.17 Å. In the second Os+1.17- site, Os+1.17- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.36 Å. In the third Os+1.17- site, Os+1.17- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two S2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are one shorter (2.44 Å) and one longer (2.46 Å) Os–S bond lengths. In the fourth Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+, one S2-, and one O2- atom. There are two shorter (1.88 Å) and one longer (2.14 Å) Os–C bond lengths. The Os–S bond length is 2.46 Å. The Os–O bond length is 2.18 Å. In the fifth Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+ and two S2- atoms. There are a spread of Os–C bond distances ranging from 1.89–2.08 Å. Both Os–S bond lengths are 2.47 Å. There are fourteen inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to two Os+1.17- and one O2- atom. The C–O bond length is 1.19 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Os+1.17- atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Os+1.17- atoms. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Os+1.17- and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707923
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; HOs6C18S2O19; C-H-O-Os-S
OSTI Identifier:
1286511
DOI:
10.17188/1286511

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HOs6C18S2O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286511.
Persson, Kristin, & Project, Materials. Materials Data on HOs6C18S2O19 by Materials Project. United States. doi:10.17188/1286511.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HOs6C18S2O19 by Materials Project". United States. doi:10.17188/1286511. https://www.osti.gov/servlets/purl/1286511. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286511,
title = {Materials Data on HOs6C18S2O19 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Os(CO)4Os5C14HS2O15 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and two Os5C14HS2O15 clusters. In each Os(CO)4 cluster, Os+1.17- is bonded in a rectangular see-saw-like geometry to four C+2.67+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.95 Å. There are four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In each Os5C14HS2O15 cluster, there are five inequivalent Os+1.17- sites. In the first Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+, one S2-, and one O2- atom. There are a spread of Os–C bond distances ranging from 1.89–1.93 Å. The Os–S bond length is 2.51 Å. The Os–O bond length is 2.17 Å. In the second Os+1.17- site, Os+1.17- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.36 Å. In the third Os+1.17- site, Os+1.17- is bonded in a distorted square pyramidal geometry to three C+2.67+ and two S2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. There are one shorter (2.44 Å) and one longer (2.46 Å) Os–S bond lengths. In the fourth Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+, one S2-, and one O2- atom. There are two shorter (1.88 Å) and one longer (2.14 Å) Os–C bond lengths. The Os–S bond length is 2.46 Å. The Os–O bond length is 2.18 Å. In the fifth Os+1.17- site, Os+1.17- is bonded in a 5-coordinate geometry to three C+2.67+ and two S2- atoms. There are a spread of Os–C bond distances ranging from 1.89–2.08 Å. Both Os–S bond lengths are 2.47 Å. There are fourteen inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.17- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to two Os+1.17- and one O2- atom. The C–O bond length is 1.19 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Os+1.17- atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Os+1.17- atoms. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Os+1.17- and one H1+ atom.},
doi = {10.17188/1286511},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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