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Title: Materials Data on P2Os4C15O13F6 by Materials Project

Abstract

(Os(CO)3)3Os(CO)4(P)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen fluoroform molecules, sixteen phosphane molecules, twenty-four Os(CO)3 clusters, and eight Os(CO)4 clusters. In eight of the Os(CO)3 clusters, Os+1.50- is bonded in a 3-coordinate geometry to three C+1.87+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.94 Å. There are three inequivalent C+1.87+ sites. In the first C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- 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+1.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In sixteenmore » of the Os(CO)3 clusters, Os+1.50- is bonded in a 3-coordinate geometry to three C+1.87+ atoms. There is two shorter (1.92 Å) and one longer (1.93 Å) Os–C bond length. There are three inequivalent C+1.87+ sites. In the first C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.87+ site, C+1.87+ is bonded in a linear geometry to one Os+1.50- 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+1.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In each Os(CO)4 cluster, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to four C+1.87+ atoms. There are a spread of Os–C bond distances ranging from 1.93–1.97 Å. There are four inequivalent C+1.87+ sites. In the first C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.87+ site, C+1.87+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.87+ site, C+1.87+ is bonded in a linear geometry to one Os+1.50- 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+1.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-667424
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; P2Os4C15O13F6; C-F-O-Os-P
OSTI Identifier:
1281540
DOI:
https://doi.org/10.17188/1281540

Citation Formats

The Materials Project. Materials Data on P2Os4C15O13F6 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281540.
The Materials Project. Materials Data on P2Os4C15O13F6 by Materials Project. United States. doi:https://doi.org/10.17188/1281540
The Materials Project. 2014. "Materials Data on P2Os4C15O13F6 by Materials Project". United States. doi:https://doi.org/10.17188/1281540. https://www.osti.gov/servlets/purl/1281540. Pub date:Sat Jun 28 00:00:00 EDT 2014
@article{osti_1281540,
title = {Materials Data on P2Os4C15O13F6 by Materials Project},
author = {The Materials Project},
abstractNote = {(Os(CO)3)3Os(CO)4(P)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen fluoroform molecules, sixteen phosphane molecules, twenty-four Os(CO)3 clusters, and eight Os(CO)4 clusters. In eight of the Os(CO)3 clusters, Os+1.50- is bonded in a 3-coordinate geometry to three C+1.87+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.94 Å. There are three inequivalent C+1.87+ sites. In the first C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- 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+1.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In sixteen of the Os(CO)3 clusters, Os+1.50- is bonded in a 3-coordinate geometry to three C+1.87+ atoms. There is two shorter (1.92 Å) and one longer (1.93 Å) Os–C bond length. There are three inequivalent C+1.87+ sites. In the first C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.87+ site, C+1.87+ is bonded in a linear geometry to one Os+1.50- 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+1.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In each Os(CO)4 cluster, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to four C+1.87+ atoms. There are a spread of Os–C bond distances ranging from 1.93–1.97 Å. There are four inequivalent C+1.87+ sites. In the first C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.87+ site, C+1.87+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.87+ site, C+1.87+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.87+ site, C+1.87+ is bonded in a linear geometry to one Os+1.50- 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+1.87+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.87+ atom.},
doi = {10.17188/1281540},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}