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Title: Materials Data on BiF3 by Materials Project

Abstract

BiF3 is alpha bismuth trifluoride structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Bi3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are a spread of Bi–F bond distances ranging from 2.47–2.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to six equivalent Bi3+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.45–2.54 Å. In the second F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the fourth F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the fifth F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557466
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; BiF3; Bi-F
OSTI Identifier:
1269853
DOI:
10.17188/1269853

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BiF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269853.
Persson, Kristin, & Project, Materials. Materials Data on BiF3 by Materials Project. United States. doi:10.17188/1269853.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BiF3 by Materials Project". United States. doi:10.17188/1269853. https://www.osti.gov/servlets/purl/1269853. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269853,
title = {Materials Data on BiF3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BiF3 is alpha bismuth trifluoride structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Bi3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are a spread of Bi–F bond distances ranging from 2.47–2.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to six equivalent Bi3+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.45–2.54 Å. In the second F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the fourth F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the fifth F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra.},
doi = {10.17188/1269853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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