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Title: Materials Data on Ce4CrS7 by Materials Project

Abstract

Ce4CrS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six S2- atoms to form face-sharing CeS6 octahedra. There are a spread of Ce–S bond distances ranging from 2.77–2.79 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.73–3.35 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.34 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–3.35 Å. Cr2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Cr–S bond distances ranging from 2.31–2.33 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third S2- site, S2- is bondedmore » in a 6-coordinate geometry to six Ce3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Cr2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192787
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; Ce4CrS7; Ce-Cr-S
OSTI Identifier:
1708145
DOI:
https://doi.org/10.17188/1708145

Citation Formats

The Materials Project. Materials Data on Ce4CrS7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708145.
The Materials Project. Materials Data on Ce4CrS7 by Materials Project. United States. doi:https://doi.org/10.17188/1708145
The Materials Project. 2019. "Materials Data on Ce4CrS7 by Materials Project". United States. doi:https://doi.org/10.17188/1708145. https://www.osti.gov/servlets/purl/1708145. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1708145,
title = {Materials Data on Ce4CrS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce4CrS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six S2- atoms to form face-sharing CeS6 octahedra. There are a spread of Ce–S bond distances ranging from 2.77–2.79 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.73–3.35 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.34 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–3.35 Å. Cr2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Cr–S bond distances ranging from 2.31–2.33 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Cr2+ atom.},
doi = {10.17188/1708145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}