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Title: Materials Data on KH3 by Materials Project

Abstract

KH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to twelve H+0.33- atoms. There are eight shorter (2.61 Å) and four longer (2.93 Å) K–H bond lengths. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent K1+ atoms to form a mixture of corner and edge-sharing HK4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a square co-planar geometry to four equivalent K1+ atoms.

Publication Date:
Other Number(s):
mp-1184938
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; KH3; H-K
OSTI Identifier:
1715142
DOI:
https://doi.org/10.17188/1715142

Citation Formats

The Materials Project. Materials Data on KH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715142.
The Materials Project. Materials Data on KH3 by Materials Project. United States. doi:https://doi.org/10.17188/1715142
The Materials Project. 2020. "Materials Data on KH3 by Materials Project". United States. doi:https://doi.org/10.17188/1715142. https://www.osti.gov/servlets/purl/1715142. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1715142,
title = {Materials Data on KH3 by Materials Project},
author = {The Materials Project},
abstractNote = {KH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to twelve H+0.33- atoms. There are eight shorter (2.61 Å) and four longer (2.93 Å) K–H bond lengths. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent K1+ atoms to form a mixture of corner and edge-sharing HK4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a square co-planar geometry to four equivalent K1+ atoms.},
doi = {10.17188/1715142},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}