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Title: Materials Data on KFeCl4 by Materials Project

Abstract

KFeCl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.78 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and onemore » Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28435
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; KFeCl4; Cl-Fe-K
OSTI Identifier:
1202546
DOI:
https://doi.org/10.17188/1202546

Citation Formats

The Materials Project. Materials Data on KFeCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202546.
The Materials Project. Materials Data on KFeCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1202546
The Materials Project. 2020. "Materials Data on KFeCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1202546. https://www.osti.gov/servlets/purl/1202546. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1202546,
title = {Materials Data on KFeCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {KFeCl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.78 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom.},
doi = {10.17188/1202546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}