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Title: Materials Data on K2FeI4 by Materials Project

Abstract

K2FeI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.53–3.73 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.57–3.74 Å. Fe2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Fe–I bond distances ranging from 2.62–2.64 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second I1- site, I1- is bonded to four K1+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Fe square pyramids. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1211993
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; K2FeI4; Fe-I-K
OSTI Identifier:
1705925
DOI:
https://doi.org/10.17188/1705925

Citation Formats

The Materials Project. Materials Data on K2FeI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705925.
The Materials Project. Materials Data on K2FeI4 by Materials Project. United States. doi:https://doi.org/10.17188/1705925
The Materials Project. 2020. "Materials Data on K2FeI4 by Materials Project". United States. doi:https://doi.org/10.17188/1705925. https://www.osti.gov/servlets/purl/1705925. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1705925,
title = {Materials Data on K2FeI4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2FeI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.53–3.73 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.57–3.74 Å. Fe2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Fe–I bond distances ranging from 2.62–2.64 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second I1- site, I1- is bonded to four K1+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Fe square pyramids. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom.},
doi = {10.17188/1705925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}