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Title: Materials Data on KGaH9C3F by Materials Project

Abstract

KGaC3H9F is alpha Po structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight KGaC3H9F clusters. K1+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All K–F bond lengths are 2.73 Å. Ga3+ is bonded in a tetrahedral geometry to three equivalent C4- and one F1- atom. All Ga–C bond lengths are 1.99 Å. The Ga–F bond length is 2.05 Å. C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share corners with two equivalent CGaH3 tetrahedra and a cornercorner with one FK3Ga trigonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. F1- is bonded to three equivalent K1+ and one Ga3+ atom to form distorted FK3Ga trigonal pyramids that share corners with three equivalent CGaH3 tetrahedra and edges with threemore » equivalent FK3Ga trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1203242
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; KGaH9C3F; C-F-Ga-H-K
OSTI Identifier:
1707027
DOI:
https://doi.org/10.17188/1707027

Citation Formats

The Materials Project. Materials Data on KGaH9C3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707027.
The Materials Project. Materials Data on KGaH9C3F by Materials Project. United States. doi:https://doi.org/10.17188/1707027
The Materials Project. 2020. "Materials Data on KGaH9C3F by Materials Project". United States. doi:https://doi.org/10.17188/1707027. https://www.osti.gov/servlets/purl/1707027. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707027,
title = {Materials Data on KGaH9C3F by Materials Project},
author = {The Materials Project},
abstractNote = {KGaC3H9F is alpha Po structured and crystallizes in the cubic F-43c space group. The structure is zero-dimensional and consists of eight KGaC3H9F clusters. K1+ is bonded in a distorted T-shaped geometry to three equivalent F1- atoms. All K–F bond lengths are 2.73 Å. Ga3+ is bonded in a tetrahedral geometry to three equivalent C4- and one F1- atom. All Ga–C bond lengths are 1.99 Å. The Ga–F bond length is 2.05 Å. C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share corners with two equivalent CGaH3 tetrahedra and a cornercorner with one FK3Ga trigonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. F1- is bonded to three equivalent K1+ and one Ga3+ atom to form distorted FK3Ga trigonal pyramids that share corners with three equivalent CGaH3 tetrahedra and edges with three equivalent FK3Ga trigonal pyramids.},
doi = {10.17188/1707027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}