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Title: Materials Data on Cs3As by Materials Project

Abstract

Cs3As crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted bent 120 degrees geometry to two equivalent As3- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. There are one shorter (3.83 Å) and two longer (3.94 Å) Cs–As bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.72 Å. In the fourth Cs1+ site, Cs1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.75 Å. As3- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-542220
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; Cs3As; As-Cs
OSTI Identifier:
1266466
DOI:
https://doi.org/10.17188/1266466

Citation Formats

The Materials Project. Materials Data on Cs3As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266466.
The Materials Project. Materials Data on Cs3As by Materials Project. United States. doi:https://doi.org/10.17188/1266466
The Materials Project. 2020. "Materials Data on Cs3As by Materials Project". United States. doi:https://doi.org/10.17188/1266466. https://www.osti.gov/servlets/purl/1266466. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266466,
title = {Materials Data on Cs3As by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3As crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted bent 120 degrees geometry to two equivalent As3- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. There are one shorter (3.83 Å) and two longer (3.94 Å) Cs–As bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.72 Å. In the fourth Cs1+ site, Cs1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cs–As bond lengths are 3.75 Å. As3- is bonded in a 8-coordinate geometry to eight Cs1+ atoms.},
doi = {10.17188/1266466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}