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Title: Materials Data on KCeSiS4 by Materials Project

Abstract

KCeSiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.49 Å. Ce3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.47 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ce3+, and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Ce3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing SK3CeSi trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, three equivalent Ce3+, and one Si4+ atom.

Publication Date:
Other Number(s):
mp-11170
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; KCeSiS4; Ce-K-S-Si
OSTI Identifier:
1187607
DOI:
https://doi.org/10.17188/1187607

Citation Formats

The Materials Project. Materials Data on KCeSiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187607.
The Materials Project. Materials Data on KCeSiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1187607
The Materials Project. 2020. "Materials Data on KCeSiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1187607. https://www.osti.gov/servlets/purl/1187607. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1187607,
title = {Materials Data on KCeSiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KCeSiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.49 Å. Ce3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.47 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ce3+, and one Si4+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Ce3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing SK3CeSi trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, three equivalent Ce3+, and one Si4+ atom.},
doi = {10.17188/1187607},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}