U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs4P2Se9 by Materials Project
Abstract
Cs4P2Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.15 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Cs1+ and one P4+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-569193
- 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; Cs4P2Se9; Cs-P-Se
- OSTI Identifier:
- 1274975
- DOI:
- https://doi.org/10.17188/1274975
Citation Formats
The Materials Project. Materials Data on Cs4P2Se9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274975.
The Materials Project. Materials Data on Cs4P2Se9 by Materials Project. United States. doi:https://doi.org/10.17188/1274975
The Materials Project. 2020.
"Materials Data on Cs4P2Se9 by Materials Project". United States. doi:https://doi.org/10.17188/1274975. https://www.osti.gov/servlets/purl/1274975. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1274975,
title = {Materials Data on Cs4P2Se9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4P2Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.15 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Cs1+ and one P4+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Cs1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Cs1+, one P4+, and one Se+1.33- atom.},
doi = {10.17188/1274975},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}