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Title: Materials Data on CrC5SO7 by Materials Project

Abstract

CrC5SO7 is alpha-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight CrC5SO7 clusters. Cr3+ is bonded in an octahedral geometry to five C+2.60+ and one S2- atom. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–S bond length is 2.25 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in amore » distorted trigonal planar geometry to one Cr3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom.« less

Publication Date:
Other Number(s):
mp-649195
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; CrC5SO7; C-Cr-O-S
OSTI Identifier:
1280880
DOI:
10.17188/1280880

Citation Formats

The Materials Project. Materials Data on CrC5SO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280880.
The Materials Project. Materials Data on CrC5SO7 by Materials Project. United States. doi:10.17188/1280880.
The Materials Project. 2020. "Materials Data on CrC5SO7 by Materials Project". United States. doi:10.17188/1280880. https://www.osti.gov/servlets/purl/1280880. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280880,
title = {Materials Data on CrC5SO7 by Materials Project},
author = {The Materials Project},
abstractNote = {CrC5SO7 is alpha-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight CrC5SO7 clusters. Cr3+ is bonded in an octahedral geometry to five C+2.60+ and one S2- atom. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–S bond length is 2.25 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom.},
doi = {10.17188/1280880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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