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Title: Materials Data on Cs2NaBiBr6 by Materials Project

Abstract

Cs2NaBiBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.12 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Bi3+ atom.

Publication Date:
Other Number(s):
mp-1112661
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; Cs2NaBiBr6; Bi-Br-Cs-Na
OSTI Identifier:
1662368
DOI:
https://doi.org/10.17188/1662368

Citation Formats

The Materials Project. Materials Data on Cs2NaBiBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662368.
The Materials Project. Materials Data on Cs2NaBiBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1662368
The Materials Project. 2020. "Materials Data on Cs2NaBiBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1662368. https://www.osti.gov/servlets/purl/1662368. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1662368,
title = {Materials Data on Cs2NaBiBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaBiBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.12 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.95 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Bi3+ atom.},
doi = {10.17188/1662368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}