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Title: Materials Data on CeSm3S4 by Materials Project

Abstract

Sm3CeS4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, corners with three equivalent CeS6 octahedra, edges with three equivalent CeS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–S bond distances ranging from 2.82–2.85 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.84 Å) Sm–S bond lengths. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with two equivalent CeS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.83 Å) and four longer (2.84 Å) Ce–S bond lengths. There are two inequivalent S sites.more » In the first S site, S is bonded to four Sm and two equivalent Ce atoms to form a mixture of edge and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to five Sm and one Ce atom to form a mixture of edge and corner-sharing SCeSm5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-1226571
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; CeSm3S4; Ce-S-Sm
OSTI Identifier:
1743705
DOI:
https://doi.org/10.17188/1743705

Citation Formats

The Materials Project. Materials Data on CeSm3S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743705.
The Materials Project. Materials Data on CeSm3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1743705
The Materials Project. 2020. "Materials Data on CeSm3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1743705. https://www.osti.gov/servlets/purl/1743705. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1743705,
title = {Materials Data on CeSm3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3CeS4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with three equivalent SmS6 octahedra, corners with three equivalent CeS6 octahedra, edges with three equivalent CeS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sm–S bond distances ranging from 2.82–2.85 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.84 Å) Sm–S bond lengths. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with two equivalent CeS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.83 Å) and four longer (2.84 Å) Ce–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four Sm and two equivalent Ce atoms to form a mixture of edge and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to five Sm and one Ce atom to form a mixture of edge and corner-sharing SCeSm5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1743705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}