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Title: Materials Data on Os4C12SO12 by Materials Project

Abstract

Os(CO)3Os3C9SO9 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Os(CO)3 clusters and two Os3C9SO9 clusters. In each Os(CO)3 cluster, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. There is two shorter (1.88 Å) and one longer (1.92 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ 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 two 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 each Os3C9SO9 cluster, there are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. The Os–S bondmore » length is 2.37 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted trigonal pyramidal geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.43 Å. There are five inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- 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+1.50- 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+1.50- 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+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 4-coordinate geometry to three Os+1.50- atoms. There are five 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.« less

Publication Date:
Other Number(s):
mp-1199219
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; Os4C12SO12; C-O-Os-S
OSTI Identifier:
1707086
DOI:
https://doi.org/10.17188/1707086

Citation Formats

The Materials Project. Materials Data on Os4C12SO12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707086.
The Materials Project. Materials Data on Os4C12SO12 by Materials Project. United States. doi:https://doi.org/10.17188/1707086
The Materials Project. 2019. "Materials Data on Os4C12SO12 by Materials Project". United States. doi:https://doi.org/10.17188/1707086. https://www.osti.gov/servlets/purl/1707086. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1707086,
title = {Materials Data on Os4C12SO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Os(CO)3Os3C9SO9 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Os(CO)3 clusters and two Os3C9SO9 clusters. In each Os(CO)3 cluster, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. There is two shorter (1.88 Å) and one longer (1.92 Å) Os–C bond length. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ 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 two 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 each Os3C9SO9 cluster, there are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.88–1.92 Å. The Os–S bond length is 2.37 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted trigonal pyramidal geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.43 Å. There are five inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- 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+1.50- 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+1.50- 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+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. S2- is bonded in a 4-coordinate geometry to three Os+1.50- atoms. There are five 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.},
doi = {10.17188/1707086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}