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Title: Materials Data on CsFeBr4 by Materials Project

Abstract

CsFeBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.12 Å. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.34–2.36 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1213351
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; CsFeBr4; Br-Cs-Fe
OSTI Identifier:
1696245
DOI:
https://doi.org/10.17188/1696245

Citation Formats

The Materials Project. Materials Data on CsFeBr4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696245.
The Materials Project. Materials Data on CsFeBr4 by Materials Project. United States. doi:https://doi.org/10.17188/1696245
The Materials Project. 2020. "Materials Data on CsFeBr4 by Materials Project". United States. doi:https://doi.org/10.17188/1696245. https://www.osti.gov/servlets/purl/1696245. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1696245,
title = {Materials Data on CsFeBr4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsFeBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–4.12 Å. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.34–2.36 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Cs1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.},
doi = {10.17188/1696245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}