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Title: Materials Data on KBC3N3F by Materials Project

Abstract

KBC3N3F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KBC3N3F sheet oriented in the (0, 1, 0) direction. K1+ is bonded to six N3- and one F1- atom to form distorted edge-sharing KN6F pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.98–3.14 Å. The K–F bond length is 2.89 Å. B3+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.43 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 1.17 Å. In the second 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 third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+more » atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1106282
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; KBC3N3F; B-C-F-K-N
OSTI Identifier:
1655369
DOI:
https://doi.org/10.17188/1655369

Citation Formats

The Materials Project. Materials Data on KBC3N3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655369.
The Materials Project. Materials Data on KBC3N3F by Materials Project. United States. doi:https://doi.org/10.17188/1655369
The Materials Project. 2020. "Materials Data on KBC3N3F by Materials Project". United States. doi:https://doi.org/10.17188/1655369. https://www.osti.gov/servlets/purl/1655369. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1655369,
title = {Materials Data on KBC3N3F by Materials Project},
author = {The Materials Project},
abstractNote = {KBC3N3F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KBC3N3F sheet oriented in the (0, 1, 0) direction. K1+ is bonded to six N3- and one F1- atom to form distorted edge-sharing KN6F pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.98–3.14 Å. The K–F bond length is 2.89 Å. B3+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.43 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 1.17 Å. In the second 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 third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom.},
doi = {10.17188/1655369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}