U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2MoSe4 by Materials Project
Abstract
Cs2MoSe4 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 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.84–4.31 Å. Mo6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.33 Å) and one longer (2.35 Å) Mo–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cs1+ and one Mo6+ atom to form distorted corner-sharing SeCs4Mo square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one Mo6+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom.
- Publication Date:
- Other Number(s):
- mp-866654
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cs-Mo-Se; Cs2MoSe4; crystal structure
- OSTI Identifier:
- 1311647
- DOI:
- https://doi.org/10.17188/1311647
Citation Formats
Materials Data on Cs2MoSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311647.
Materials Data on Cs2MoSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1311647
2020.
"Materials Data on Cs2MoSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1311647. https://www.osti.gov/servlets/purl/1311647. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1311647,
title = {Materials Data on Cs2MoSe4 by Materials Project},
abstractNote = {Cs2MoSe4 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 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.84–4.31 Å. Mo6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.33 Å) and one longer (2.35 Å) Mo–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Cs1+ and one Mo6+ atom to form distorted corner-sharing SeCs4Mo square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one Mo6+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mo6+ atom.},
doi = {10.17188/1311647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}