Materials Data on KBC4NF9 by Materials Project
Abstract
K(CF3)3BCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four 2-azonia-3-bora-1-propyne molecules and one K(CF3)3 framework. In the K(CF3)3 framework, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.07 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the second 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 five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a 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 bondedmore »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-558972
- 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; KBC4NF9; B-C-F-K-N
- OSTI Identifier:
- 1270585
- DOI:
- 10.17188/1270585
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on KBC4NF9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270585.
Persson, Kristin, & Project, Materials. Materials Data on KBC4NF9 by Materials Project. United States. doi:10.17188/1270585.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on KBC4NF9 by Materials Project". United States. doi:10.17188/1270585. https://www.osti.gov/servlets/purl/1270585. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270585,
title = {Materials Data on KBC4NF9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K(CF3)3BCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four 2-azonia-3-bora-1-propyne molecules and one K(CF3)3 framework. In the K(CF3)3 framework, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.07 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the second 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 five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the second F1- site, F1- is bonded in a 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 distorted single-bond geometry to one K1+ and one C2+ atom.},
doi = {10.17188/1270585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}