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Title: Materials Data on KH(IF6)2 by Materials Project

Abstract

K(IF5)2HF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and one K(IF5)2 framework. In the K(IF5)2 framework, K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.69 Å. I5+ is bonded in a 5-coordinate geometry to five F1- atoms. There is one shorter (1.88 Å) and four longer (1.95 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one I5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-695892
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; KH(IF6)2; F-H-I-K
OSTI Identifier:
1284905
DOI:
10.17188/1284905

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KH(IF6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284905.
Persson, Kristin, & Project, Materials. Materials Data on KH(IF6)2 by Materials Project. United States. doi:10.17188/1284905.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KH(IF6)2 by Materials Project". United States. doi:10.17188/1284905. https://www.osti.gov/servlets/purl/1284905. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1284905,
title = {Materials Data on KH(IF6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K(IF5)2HF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and one K(IF5)2 framework. In the K(IF5)2 framework, K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.69 Å. I5+ is bonded in a 5-coordinate geometry to five F1- atoms. There is one shorter (1.88 Å) and four longer (1.95 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one I5+ atom.},
doi = {10.17188/1284905},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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