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Title: Materials Data on KFeBr3 by Materials Project

Abstract

KFeBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.51 Å. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.51–2.76 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Fe2+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Fe2+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three equivalent Fe2+ atoms.

Publication Date:
Other Number(s):
mp-23348
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; KFeBr3; Br-Fe-K
OSTI Identifier:
1199443
DOI:
https://doi.org/10.17188/1199443

Citation Formats

The Materials Project. Materials Data on KFeBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199443.
The Materials Project. Materials Data on KFeBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1199443
The Materials Project. 2020. "Materials Data on KFeBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1199443. https://www.osti.gov/servlets/purl/1199443. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199443,
title = {Materials Data on KFeBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {KFeBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.51 Å. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.51–2.76 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Fe2+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Fe2+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three equivalent Fe2+ atoms.},
doi = {10.17188/1199443},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}