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Title: Materials Data on KH6F12 by Materials Project

Abstract

KH4F10(HF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrofluoric acid molecules and four KH4F10 clusters. In each KH4F10 cluster, K is bonded in a distorted square co-planar geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.57–3.23 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.11 Å) and one longer (1.18 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to one F atom. The H–F bond length is 0.94 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one K and one H atom. In the second F site, F is bonded in a distorted single-bond geometry to one K and one F atom. The F–F bond length is 1.43 Å. In the third F site, F is bonded in an L-shaped geometry to one K and one F atom. In the fourth F site, F is bonded in a single-bond geometry to one Hmore » atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one K and one H atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212570
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; KH6F12; F-H-K
OSTI Identifier:
1688257
DOI:
https://doi.org/10.17188/1688257

Citation Formats

The Materials Project. Materials Data on KH6F12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688257.
The Materials Project. Materials Data on KH6F12 by Materials Project. United States. doi:https://doi.org/10.17188/1688257
The Materials Project. 2019. "Materials Data on KH6F12 by Materials Project". United States. doi:https://doi.org/10.17188/1688257. https://www.osti.gov/servlets/purl/1688257. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1688257,
title = {Materials Data on KH6F12 by Materials Project},
author = {The Materials Project},
abstractNote = {KH4F10(HF)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrofluoric acid molecules and four KH4F10 clusters. In each KH4F10 cluster, K is bonded in a distorted square co-planar geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.57–3.23 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two F atoms. There is one shorter (1.11 Å) and one longer (1.18 Å) H–F bond length. In the second H site, H is bonded in a single-bond geometry to one F atom. The H–F bond length is 0.94 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one K and one H atom. In the second F site, F is bonded in a distorted single-bond geometry to one K and one F atom. The F–F bond length is 1.43 Å. In the third F site, F is bonded in an L-shaped geometry to one K and one F atom. In the fourth F site, F is bonded in a single-bond geometry to one H atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one K and one H atom.},
doi = {10.17188/1688257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}