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Title: Materials Data on CsAsH6(CSe)2 by Materials Project

Abstract

CsAsH6(CSe)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.80 Å. C is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.97 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to two equivalent C and two equivalent Se2- atoms. Both As–Se bond lengths are 2.31 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As3- atom.

Authors:
Publication Date:
Other Number(s):
mp-866612
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; CsAsH6(CSe)2; As-C-Cs-H-Se
OSTI Identifier:
1311604
DOI:
https://doi.org/10.17188/1311604

Citation Formats

The Materials Project. Materials Data on CsAsH6(CSe)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311604.
The Materials Project. Materials Data on CsAsH6(CSe)2 by Materials Project. United States. doi:https://doi.org/10.17188/1311604
The Materials Project. 2020. "Materials Data on CsAsH6(CSe)2 by Materials Project". United States. doi:https://doi.org/10.17188/1311604. https://www.osti.gov/servlets/purl/1311604. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1311604,
title = {Materials Data on CsAsH6(CSe)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAsH6(CSe)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.80 Å. C is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.97 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to two equivalent C and two equivalent Se2- atoms. Both As–Se bond lengths are 2.31 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As3- atom.},
doi = {10.17188/1311604},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}