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Title: Materials Data on Cs3PSe4 by Materials Project

Abstract

Cs3PSe4 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 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.86 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form edge-sharing SeCs5P octahedra.

Publication Date:
Other Number(s):
mp-583193
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs3PSe4; Cs-P-Se
OSTI Identifier:
1272850
DOI:
10.17188/1272850

Citation Formats

The Materials Project. Materials Data on Cs3PSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272850.
The Materials Project. Materials Data on Cs3PSe4 by Materials Project. United States. doi:10.17188/1272850.
The Materials Project. 2020. "Materials Data on Cs3PSe4 by Materials Project". United States. doi:10.17188/1272850. https://www.osti.gov/servlets/purl/1272850. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1272850,
title = {Materials Data on Cs3PSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3PSe4 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 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.86 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the third Se2- site, Se2- is bonded to five Cs1+ and one P5+ atom to form edge-sharing SeCs5P octahedra.},
doi = {10.17188/1272850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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