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Title: Materials Data on HOs7C20O19 by Materials Project

Abstract

Os(CO)3Os6C17HO16 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os6C17HO16 clusters. In each Os(CO)3 cluster, Os+1.57- is bonded in a 3-coordinate geometry to three C+2.40+ atoms. There is one shorter (1.88 Å) and two longer (1.92 Å) Os–C bond length. There are three inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- 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 C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Os6C17HO16 cluster, there are six inequivalent Os+1.57-more » sites. In the first Os+1.57- site, Os+1.57- is bonded in a distorted rectangular see-saw-like geometry to three C+2.40+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.86–2.09 Å. The Os–H bond length is 1.75 Å. In the second Os+1.57- site, Os+1.57- is bonded in a distorted trigonal pyramidal geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.88–2.12 Å. In the third Os+1.57- site, Os+1.57- is bonded in a rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.01 Å. In the fourth Os+1.57- site, Os+1.57- is bonded in a rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.19 Å. In the fifth Os+1.57- site, Os+1.57- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–H bond length is 1.90 Å. In the sixth Os+1.57- site, Os+1.57- is bonded in a distorted T-shaped geometry to three C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.01 Å. There are seventeen inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.40+ site, C+2.40+ is bonded in a 1-coordinate geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.40+ site, C+2.40+ is bonded in a trigonal bipyramidal geometry to five Os+1.57- atoms. H1+ is bonded in a water-like geometry to two Os+1.57- atoms. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720532
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; HOs7C20O19; C-H-O-Os
OSTI Identifier:
1287198
DOI:
10.17188/1287198

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HOs7C20O19 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1287198.
Persson, Kristin, & Project, Materials. Materials Data on HOs7C20O19 by Materials Project. United States. doi:10.17188/1287198.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on HOs7C20O19 by Materials Project". United States. doi:10.17188/1287198. https://www.osti.gov/servlets/purl/1287198. Pub date:Thu Mar 20 00:00:00 EDT 2014
@article{osti_1287198,
title = {Materials Data on HOs7C20O19 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Os(CO)3Os6C17HO16 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os(CO)3 clusters and four Os6C17HO16 clusters. In each Os(CO)3 cluster, Os+1.57- is bonded in a 3-coordinate geometry to three C+2.40+ atoms. There is one shorter (1.88 Å) and two longer (1.92 Å) Os–C bond length. There are three inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- 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 C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In each Os6C17HO16 cluster, there are six inequivalent Os+1.57- sites. In the first Os+1.57- site, Os+1.57- is bonded in a distorted rectangular see-saw-like geometry to three C+2.40+ and one H1+ atom. There are a spread of Os–C bond distances ranging from 1.86–2.09 Å. The Os–H bond length is 1.75 Å. In the second Os+1.57- site, Os+1.57- is bonded in a distorted trigonal pyramidal geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.88–2.12 Å. In the third Os+1.57- site, Os+1.57- is bonded in a rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.01 Å. In the fourth Os+1.57- site, Os+1.57- is bonded in a rectangular see-saw-like geometry to four C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.19 Å. In the fifth Os+1.57- site, Os+1.57- is bonded in a 4-coordinate geometry to three C+2.40+ and one H1+ atom. There is one shorter (1.89 Å) and two longer (1.90 Å) Os–C bond length. The Os–H bond length is 1.90 Å. In the sixth Os+1.57- site, Os+1.57- is bonded in a distorted T-shaped geometry to three C+2.40+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.01 Å. There are seventeen inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.40+ site, C+2.40+ is bonded in a 1-coordinate geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.40+ site, C+2.40+ is bonded in a distorted linear geometry to one Os+1.57- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.40+ site, C+2.40+ is bonded in a trigonal bipyramidal geometry to five Os+1.57- atoms. H1+ is bonded in a water-like geometry to two Os+1.57- atoms. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom.},
doi = {10.17188/1287198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}

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