U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-11170
- 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; 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}
}