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Title: Materials Data on Cs2KAsI6 by Materials Project

Abstract

Cs2KAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.45 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.40 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.88 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one As3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1112793
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; Cs2KAsI6; As-Cs-I-K
OSTI Identifier:
1667322
DOI:
https://doi.org/10.17188/1667322

Citation Formats

The Materials Project. Materials Data on Cs2KAsI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667322.
The Materials Project. Materials Data on Cs2KAsI6 by Materials Project. United States. doi:https://doi.org/10.17188/1667322
The Materials Project. 2020. "Materials Data on Cs2KAsI6 by Materials Project". United States. doi:https://doi.org/10.17188/1667322. https://www.osti.gov/servlets/purl/1667322. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1667322,
title = {Materials Data on Cs2KAsI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2KAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.45 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.40 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.88 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one As3+ atom.},
doi = {10.17188/1667322},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}