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Title: Materials Data on CeS3 by Materials Project

Abstract

CeS3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to twelve S+1.33- atoms to form CeS12 cuboctahedra that share corners with four equivalent CeS12 cuboctahedra, edges with eight equivalent CeS12 cuboctahedra, edges with sixteen equivalent SCe4S8 cuboctahedra, faces with four equivalent CeS12 cuboctahedra, and faces with eight equivalent SCe4S8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (3.16 Å) Ce–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded to four equivalent Ce4+ and eight S+1.33- atoms to form distorted SCe4S8 cuboctahedra that share corners with twelve equivalent SCe4S8 cuboctahedra, edges with eight equivalent CeS12 cuboctahedra, edges with eight equivalent SCe4S8 cuboctahedra, faces with four equivalent CeS12 cuboctahedra, and faces with ten equivalent SCe4S8 cuboctahedra. There are four shorter (2.78 Å) and four longer (3.16 Å) S–S bond lengths. In the second S+1.33- site, S+1.33- is bonded in a square co-planar geometry to four equivalent Ce4+ and eight equivalent S+1.33- atoms.

Publication Date:
Other Number(s):
mp-1183858
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; CeS3; Ce-S
OSTI Identifier:
1724946
DOI:
https://doi.org/10.17188/1724946

Citation Formats

The Materials Project. Materials Data on CeS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724946.
The Materials Project. Materials Data on CeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1724946
The Materials Project. 2020. "Materials Data on CeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1724946. https://www.osti.gov/servlets/purl/1724946. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1724946,
title = {Materials Data on CeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CeS3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to twelve S+1.33- atoms to form CeS12 cuboctahedra that share corners with four equivalent CeS12 cuboctahedra, edges with eight equivalent CeS12 cuboctahedra, edges with sixteen equivalent SCe4S8 cuboctahedra, faces with four equivalent CeS12 cuboctahedra, and faces with eight equivalent SCe4S8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (3.16 Å) Ce–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded to four equivalent Ce4+ and eight S+1.33- atoms to form distorted SCe4S8 cuboctahedra that share corners with twelve equivalent SCe4S8 cuboctahedra, edges with eight equivalent CeS12 cuboctahedra, edges with eight equivalent SCe4S8 cuboctahedra, faces with four equivalent CeS12 cuboctahedra, and faces with ten equivalent SCe4S8 cuboctahedra. There are four shorter (2.78 Å) and four longer (3.16 Å) S–S bond lengths. In the second S+1.33- site, S+1.33- is bonded in a square co-planar geometry to four equivalent Ce4+ and eight equivalent S+1.33- atoms.},
doi = {10.17188/1724946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}