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Title: Materials Data on Cs12Sn2As6O by Materials Project

Abstract

Cs12Sn2As6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+, four equivalent As3-, and one O2- atom. Both Cs–Cs bond lengths are 4.11 Å. There are a spread of Cs–As bond distances ranging from 3.68–4.13 Å. The Cs–O bond length is 2.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Cs1+ and six equivalent As3- atoms. There are one shorter (3.74 Å) and one longer (3.76 Å) Cs–Cs bond lengths. There are two shorter (4.08 Å) and four longer (4.09 Å) Cs–As bond lengths. Sn4+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.59 Å. As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1226383
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; Cs12Sn2As6O; As-Cs-O-Sn
OSTI Identifier:
1738466
DOI:
https://doi.org/10.17188/1738466

Citation Formats

The Materials Project. Materials Data on Cs12Sn2As6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738466.
The Materials Project. Materials Data on Cs12Sn2As6O by Materials Project. United States. doi:https://doi.org/10.17188/1738466
The Materials Project. 2020. "Materials Data on Cs12Sn2As6O by Materials Project". United States. doi:https://doi.org/10.17188/1738466. https://www.osti.gov/servlets/purl/1738466. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1738466,
title = {Materials Data on Cs12Sn2As6O by Materials Project},
author = {The Materials Project},
abstractNote = {Cs12Sn2As6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+, four equivalent As3-, and one O2- atom. Both Cs–Cs bond lengths are 4.11 Å. There are a spread of Cs–As bond distances ranging from 3.68–4.13 Å. The Cs–O bond length is 2.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Cs1+ and six equivalent As3- atoms. There are one shorter (3.74 Å) and one longer (3.76 Å) Cs–Cs bond lengths. There are two shorter (4.08 Å) and four longer (4.09 Å) Cs–As bond lengths. Sn4+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.59 Å. As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms.},
doi = {10.17188/1738466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}