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Title: Materials Data on Cs3FeBr5 by Materials Project

Abstract

Cs3FeBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Br1- atoms. There are two shorter (3.64 Å) and eight longer (4.17 Å) Cs–Br bond lengths. Fe2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Fe–Br bond lengths are 2.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.

Authors:
Publication Date:
Other Number(s):
mp-1106332
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; Cs3FeBr5; Br-Cs-Fe
OSTI Identifier:
1695988
DOI:
https://doi.org/10.17188/1695988

Citation Formats

The Materials Project. Materials Data on Cs3FeBr5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695988.
The Materials Project. Materials Data on Cs3FeBr5 by Materials Project. United States. doi:https://doi.org/10.17188/1695988
The Materials Project. 2020. "Materials Data on Cs3FeBr5 by Materials Project". United States. doi:https://doi.org/10.17188/1695988. https://www.osti.gov/servlets/purl/1695988. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695988,
title = {Materials Data on Cs3FeBr5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3FeBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Br1- atoms. There are two shorter (3.64 Å) and eight longer (4.17 Å) Cs–Br bond lengths. Fe2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Fe–Br bond lengths are 2.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.},
doi = {10.17188/1695988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}