DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Os6C17S2O17 by Materials Project

Abstract

Os(CO)4Os5C13S2O13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Os(CO)4 clusters and two Os5C13S2O13 ribbons oriented in the (0, 1, 0) direction. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.94+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.94+ sites. In the first C+2.94+ site, C+2.94+ 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+2.94+ site, C+2.94+ 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+2.94+ site, C+2.94+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+2.94+ site, C+2.94+ 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+2.94+ atom. In the second O2- site, O2- is bonded inmore » a single-bond geometry to one C+2.94+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In each Os5C13S2O13 ribbon, there are five inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted square pyramidal geometry to three C+2.94+ and two S2- atoms. There is two shorter (1.89 Å) and one longer (1.98 Å) Os–C bond length. There are one shorter (2.53 Å) and one longer (2.55 Å) Os–S bond lengths. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.94+ and two S2- atoms. There are two shorter (1.88 Å) and one longer (2.51 Å) Os–C bond lengths. There are one shorter (2.46 Å) and one longer (2.47 Å) Os–S bond lengths. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.94+ 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 2.45 Å. In the fourth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to two C+2.94+ and two S2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Os–C bond length. There are one shorter (2.50 Å) and one longer (2.52 Å) Os–S bond lengths. In the fifth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.94+ 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 2.44 Å. There are thirteen inequivalent C+2.94+ sites. In the first C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.94+ site, C+2.94+ 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+2.94+ site, C+2.94+ 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+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.94+ site, C+2.94+ is bonded in a distorted single-bond geometry to two Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the tenth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.94+ site, C+2.94+ 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 S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Os2- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Os2- and one O2- atom. The S–O bond length is 3.49 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-648264
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; Os6C17S2O17; C-O-Os-S
OSTI Identifier:
1280811
DOI:
https://doi.org/10.17188/1280811

Citation Formats

The Materials Project. Materials Data on Os6C17S2O17 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1280811.
The Materials Project. Materials Data on Os6C17S2O17 by Materials Project. United States. doi:https://doi.org/10.17188/1280811
The Materials Project. 2014. "Materials Data on Os6C17S2O17 by Materials Project". United States. doi:https://doi.org/10.17188/1280811. https://www.osti.gov/servlets/purl/1280811. Pub date:Sun Jun 01 00:00:00 EDT 2014
@article{osti_1280811,
title = {Materials Data on Os6C17S2O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Os(CO)4Os5C13S2O13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Os(CO)4 clusters and two Os5C13S2O13 ribbons oriented in the (0, 1, 0) direction. In each Os(CO)4 cluster, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.94+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.94+ sites. In the first C+2.94+ site, C+2.94+ 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+2.94+ site, C+2.94+ 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+2.94+ site, C+2.94+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+2.94+ site, C+2.94+ 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+2.94+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In each Os5C13S2O13 ribbon, there are five inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a distorted square pyramidal geometry to three C+2.94+ and two S2- atoms. There is two shorter (1.89 Å) and one longer (1.98 Å) Os–C bond length. There are one shorter (2.53 Å) and one longer (2.55 Å) Os–S bond lengths. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.94+ and two S2- atoms. There are two shorter (1.88 Å) and one longer (2.51 Å) Os–C bond lengths. There are one shorter (2.46 Å) and one longer (2.47 Å) Os–S bond lengths. In the third Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.94+ 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 2.45 Å. In the fourth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to two C+2.94+ and two S2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Os–C bond length. There are one shorter (2.50 Å) and one longer (2.52 Å) Os–S bond lengths. In the fifth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to three C+2.94+ 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 2.44 Å. There are thirteen inequivalent C+2.94+ sites. In the first C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.94+ site, C+2.94+ 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+2.94+ site, C+2.94+ 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+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.94+ site, C+2.94+ is bonded in a distorted single-bond geometry to two Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the tenth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.94+ site, C+2.94+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.94+ site, C+2.94+ 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 S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Os2- atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Os2- and one O2- atom. The S–O bond length is 3.49 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.94+ atom.},
doi = {10.17188/1280811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}