Materials Data on Cs2MoS4 by Materials Project
Cs2MoS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.74–4.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.79 Å. Mo6+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. In the third S2- site, S2- is bonded to four Cs1+ and one Mo6+ atom to form distorted corner-sharing SCs4Mo square pyramids.
- 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:
- 1271588
- Report Number(s):
- mp-560635
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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