Materials Data on KCeSiS4 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1187607
- Report Number(s):
- mp-11170
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ce3Si2S8I by Materials Project
Materials Data on Ce6Si4S17 by Materials Project