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Title: Materials Data on H3Os4C12IO12 by Materials Project

Abstract

Os4C12H3O12I is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Os4C12H3O12I clusters. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+, one H1+, and one I1- atom. There is one shorter (1.88 Å) and two longer (1.92 Å) Os–C bond length. The Os–H bond length is 1.78 Å. The Os–I bond length is 2.78 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.80 Å) and one longer (1.84 Å) Os–H bond length. There are six inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom.more » The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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 a bent 120 degrees geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent Os2- atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. I1- is bonded in an L-shaped geometry to two equivalent Os2- atoms.« less

Publication Date:
Other Number(s):
mp-1198041
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; H3Os4C12IO12; C-H-I-O-Os
OSTI Identifier:
1662715
DOI:
https://doi.org/10.17188/1662715

Citation Formats

The Materials Project. Materials Data on H3Os4C12IO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662715.
The Materials Project. Materials Data on H3Os4C12IO12 by Materials Project. United States. doi:https://doi.org/10.17188/1662715
The Materials Project. 2020. "Materials Data on H3Os4C12IO12 by Materials Project". United States. doi:https://doi.org/10.17188/1662715. https://www.osti.gov/servlets/purl/1662715. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662715,
title = {Materials Data on H3Os4C12IO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Os4C12H3O12I is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Os4C12H3O12I clusters. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+, one H1+, and one I1- atom. There is one shorter (1.88 Å) and two longer (1.92 Å) Os–C bond length. The Os–H bond length is 1.78 Å. The Os–I bond length is 2.78 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.80 Å) and one longer (1.84 Å) Os–H bond length. There are six inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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+2.50+ site, C+2.50+ 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 a bent 120 degrees geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent Os2- atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. I1- is bonded in an L-shaped geometry to two equivalent Os2- atoms.},
doi = {10.17188/1662715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}