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Title: Materials Data on K3NaFeCl6 by Materials Project

Abstract

K3NaFeCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Cl1- atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share faces with two equivalent FeCl6 octahedra. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. Cl1- is bonded to three equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted face and corner-sharing ClK3NaFe square pyramids.

Publication Date:
Other Number(s):
mp-752477
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; K3NaFeCl6; Cl-Fe-K-Na
OSTI Identifier:
1288609
DOI:
10.17188/1288609

Citation Formats

The Materials Project. Materials Data on K3NaFeCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288609.
The Materials Project. Materials Data on K3NaFeCl6 by Materials Project. United States. doi:10.17188/1288609.
The Materials Project. 2020. "Materials Data on K3NaFeCl6 by Materials Project". United States. doi:10.17188/1288609. https://www.osti.gov/servlets/purl/1288609. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1288609,
title = {Materials Data on K3NaFeCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3NaFeCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Cl1- atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share faces with two equivalent FeCl6 octahedra. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. Cl1- is bonded to three equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted face and corner-sharing ClK3NaFe square pyramids.},
doi = {10.17188/1288609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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