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Title: Materials Data on KBC4NF9 by Materials Project

Abstract

KC4NF9B crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four boron molecules and one KC4NF9 framework. In the KC4NF9 framework, K1+ is bonded in a 10-coordinate geometry to one N3- and nine F1- atoms. The K–N bond length is 2.75 Å. There are a spread of K–F bond distances ranging from 2.76–3.06 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. 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. In the third 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. N3- is bonded in a linear geometry to one K1+ and one C2+ atom. There are five 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 single-bond geometry to one K1+ and onemore » 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.« less

Publication Date:
Other Number(s):
mp-559648
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:
1270970
DOI:
https://doi.org/10.17188/1270970

Citation Formats

The Materials Project. Materials Data on KBC4NF9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270970.
The Materials Project. Materials Data on KBC4NF9 by Materials Project. United States. doi:https://doi.org/10.17188/1270970
The Materials Project. 2020. "Materials Data on KBC4NF9 by Materials Project". United States. doi:https://doi.org/10.17188/1270970. https://www.osti.gov/servlets/purl/1270970. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270970,
title = {Materials Data on KBC4NF9 by Materials Project},
author = {The Materials Project},
abstractNote = {KC4NF9B crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four boron molecules and one KC4NF9 framework. In the KC4NF9 framework, K1+ is bonded in a 10-coordinate geometry to one N3- and nine F1- atoms. The K–N bond length is 2.75 Å. There are a spread of K–F bond distances ranging from 2.76–3.06 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. 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. In the third 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. N3- is bonded in a linear geometry to one K1+ and one C2+ atom. There are five 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 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.},
doi = {10.17188/1270970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}