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Title: Materials Data on KB(CF3)4 by Materials Project

Abstract

K(CF3)4B crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four boron molecules and one K(CF3)4 framework. In the K(CF3)4 framework, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.22 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the third C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) C–F bond length. In the fourth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a distortedmore » single-bond geometry to one K1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202400
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; KB(CF3)4; B-C-F-K
OSTI Identifier:
1751961
DOI:
https://doi.org/10.17188/1751961

Citation Formats

The Materials Project. Materials Data on KB(CF3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751961.
The Materials Project. Materials Data on KB(CF3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1751961
The Materials Project. 2020. "Materials Data on KB(CF3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1751961. https://www.osti.gov/servlets/purl/1751961. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751961,
title = {Materials Data on KB(CF3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K(CF3)4B crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four boron molecules and one K(CF3)4 framework. In the K(CF3)4 framework, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.22 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the third C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) C–F bond length. In the fourth C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom.},
doi = {10.17188/1751961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}