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Title: Materials Data on NaCeS2 by Materials Project

Abstract

NaCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.89 Å) Na–S bond lengths. Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.89 Å) Ce–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SNa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Ce3+ atoms to form SNa4Ce2 octahedra that share corners with six equivalent SNa4Ce2 octahedra and edges with twelve SNa2Ce4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1221067
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; NaCeS2; Ce-Na-S
OSTI Identifier:
1737789
DOI:
https://doi.org/10.17188/1737789

Citation Formats

The Materials Project. Materials Data on NaCeS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1737789.
The Materials Project. Materials Data on NaCeS2 by Materials Project. United States. doi:https://doi.org/10.17188/1737789
The Materials Project. 2020. "Materials Data on NaCeS2 by Materials Project". United States. doi:https://doi.org/10.17188/1737789. https://www.osti.gov/servlets/purl/1737789. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1737789,
title = {Materials Data on NaCeS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.89 Å) Na–S bond lengths. Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.89 Å) Ce–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SNa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Ce3+ atoms to form SNa4Ce2 octahedra that share corners with six equivalent SNa4Ce2 octahedra and edges with twelve SNa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1737789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}