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Title: Materials Data on Bi3NF6 by Materials Project

Abstract

Bi3NF6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five F1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Bi–N bond lengths. There are a spread of Bi–F bond distances ranging from 2.26–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.28–2.46 Å. N3- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing NBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-28946
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; Bi3NF6; Bi-F-N
OSTI Identifier:
1203012
DOI:
https://doi.org/10.17188/1203012

Citation Formats

The Materials Project. Materials Data on Bi3NF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203012.
The Materials Project. Materials Data on Bi3NF6 by Materials Project. United States. doi:https://doi.org/10.17188/1203012
The Materials Project. 2020. "Materials Data on Bi3NF6 by Materials Project". United States. doi:https://doi.org/10.17188/1203012. https://www.osti.gov/servlets/purl/1203012. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203012,
title = {Materials Data on Bi3NF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi3NF6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five F1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Bi–N bond lengths. There are a spread of Bi–F bond distances ranging from 2.26–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.28–2.46 Å. N3- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing NBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.},
doi = {10.17188/1203012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}