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Title: Materials Data on H4Os3C10O9 by Materials Project

Abstract

Os3C10H4O9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os3C10H4O9 clusters. In two of the Os3C10H4O9 clusters, there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.12 Å. There is one shorter (1.84 Å) and one longer (1.87 Å) Os–H bond length. In the second Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. Both Os–H bond lengths are 1.86 Å. In the third Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted rectangular see-saw-like geometry to three Os+0.67- and one H1+ atom. The C–H bond length is 1.09 Å. In themore » second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Os3C10H4O9 clusters, there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. In the second Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. In the third Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted rectangular see-saw-like geometry to three Os+0.67- and one H1+ atom. The C–H bond length is 1.09 Å. In the second C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-723031
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; H4Os3C10O9; C-H-O-Os
OSTI Identifier:
1287581
DOI:
10.17188/1287581

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H4Os3C10O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287581.
Persson, Kristin, & Project, Materials. Materials Data on H4Os3C10O9 by Materials Project. United States. doi:10.17188/1287581.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H4Os3C10O9 by Materials Project". United States. doi:10.17188/1287581. https://www.osti.gov/servlets/purl/1287581. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1287581,
title = {Materials Data on H4Os3C10O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Os3C10H4O9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os3C10H4O9 clusters. In two of the Os3C10H4O9 clusters, there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.12 Å. There is one shorter (1.84 Å) and one longer (1.87 Å) Os–H bond length. In the second Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. Both Os–H bond lengths are 1.86 Å. In the third Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted rectangular see-saw-like geometry to three Os+0.67- and one H1+ atom. The C–H bond length is 1.09 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Os3C10H4O9 clusters, there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. In the second Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. In the third Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted rectangular see-saw-like geometry to three Os+0.67- and one H1+ atom. The C–H bond length is 1.09 Å. In the second C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.},
doi = {10.17188/1287581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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