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Title: Materials Data on H2Os3(CO)10 by Materials Project

Abstract

H2Os3(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and two OsH(CO)3 clusters. In each Os(CO)4 cluster, Os2- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Os–C bond length. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ 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+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- 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 Os2- 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 Os2- 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+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to onemore » 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 each OsH(CO)3 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There is two shorter (1.90 Å) and one longer (1.93 Å) Os–C bond length. Both Os–H bond lengths are 1.86 Å. In the second Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. There are six inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ 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+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- 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 linear geometry to one Os2- 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 Os2- 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 Os2- 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 Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. There are six 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.« less

Publication Date:
Other Number(s):
mp-600347
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; H2Os3(CO)10; C-H-O-Os
OSTI Identifier:
1268474
DOI:
10.17188/1268474

Citation Formats

The Materials Project. Materials Data on H2Os3(CO)10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268474.
The Materials Project. Materials Data on H2Os3(CO)10 by Materials Project. United States. doi:10.17188/1268474.
The Materials Project. 2020. "Materials Data on H2Os3(CO)10 by Materials Project". United States. doi:10.17188/1268474. https://www.osti.gov/servlets/purl/1268474. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1268474,
title = {Materials Data on H2Os3(CO)10 by Materials Project},
author = {The Materials Project},
abstractNote = {H2Os3(CO)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)4 clusters and two OsH(CO)3 clusters. In each Os(CO)4 cluster, Os2- is bonded in a distorted see-saw-like geometry to four C+2.40+ atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Os–C bond length. There are four inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ 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+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- 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 Os2- 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 Os2- 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+2.40+ 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 each OsH(CO)3 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There is two shorter (1.90 Å) and one longer (1.93 Å) Os–C bond length. Both Os–H bond lengths are 1.86 Å. In the second Os2- site, Os2- is bonded to three C+2.40+ and two H1+ atoms to form distorted edge-sharing OsH2C3 square pyramids. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. There are six inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ 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+2.40+ site, C+2.40+ is bonded in a linear geometry to one Os2- 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 linear geometry to one Os2- 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 Os2- 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 Os2- 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 Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two Os2- atoms. There are six 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.},
doi = {10.17188/1268474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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