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Title: Materials Data on Cs4PbBr6 by Materials Project

Abstract

Cs4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

Authors:
Publication Date:
Other Number(s):
mp-23436
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; Cs4PbBr6; Br-Cs-Pb
OSTI Identifier:
1199510
DOI:
https://doi.org/10.17188/1199510

Citation Formats

The Materials Project. Materials Data on Cs4PbBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199510.
The Materials Project. Materials Data on Cs4PbBr6 by Materials Project. United States. doi:https://doi.org/10.17188/1199510
The Materials Project. 2020. "Materials Data on Cs4PbBr6 by Materials Project". United States. doi:https://doi.org/10.17188/1199510. https://www.osti.gov/servlets/purl/1199510. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1199510,
title = {Materials Data on Cs4PbBr6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.},
doi = {10.17188/1199510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Works referencing / citing this record:

Mechanochemical synthesis of inorganic halide perovskites: evolution of phase-purity, morphology, and photoluminescence
journal, January 2019