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Title: Materials Data on KFeF4 by Materials Project

Abstract

KFeF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.85 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is two shorter (1.90 Å) and four longer (2.00 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent K1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing FK3Fe tetrahedra. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Fe3+ atoms.

Publication Date:
Other Number(s):
mp-558155
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; KFeF4; F-Fe-K
OSTI Identifier:
1270189
DOI:
https://doi.org/10.17188/1270189

Citation Formats

The Materials Project. Materials Data on KFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270189.
The Materials Project. Materials Data on KFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1270189
The Materials Project. 2020. "Materials Data on KFeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1270189. https://www.osti.gov/servlets/purl/1270189. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1270189,
title = {Materials Data on KFeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {KFeF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.85 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is two shorter (1.90 Å) and four longer (2.00 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent K1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing FK3Fe tetrahedra. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1270189},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}