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Title: Materials Data on Ce3AlCrS7 by Materials Project

Abstract

Ce3CrAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.03 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.47 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.04 Å. Cr2+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.51–2.56 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.27 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In themore » third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and two equivalent Cr2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-866516
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; Ce3AlCrS7; Al-Ce-Cr-S
OSTI Identifier:
1311588
DOI:
https://doi.org/10.17188/1311588

Citation Formats

The Materials Project. Materials Data on Ce3AlCrS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311588.
The Materials Project. Materials Data on Ce3AlCrS7 by Materials Project. United States. doi:https://doi.org/10.17188/1311588
The Materials Project. 2020. "Materials Data on Ce3AlCrS7 by Materials Project". United States. doi:https://doi.org/10.17188/1311588. https://www.osti.gov/servlets/purl/1311588. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1311588,
title = {Materials Data on Ce3AlCrS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3CrAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.03 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.47 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.04 Å. Cr2+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.51–2.56 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.27 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and two equivalent Cr2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms.},
doi = {10.17188/1311588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}