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Title: Materials Data on BiOF by Materials Project

Abstract

BiOF is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.38 Å. There are a spread of Bi–F bond distances ranging from 2.79–3.00 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. Both Bi–O bond lengths are 2.17 Å. There are a spread of Bi–F bond distances ranging from 2.29–2.61 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.88 Å. There are one shorter (2.23 Å) and one longer (2.85 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ and one F1- atom. The O–F bond length is 2.73 Å. Inmore » the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Bi3+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-759750
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; BiOF; Bi-F-O
OSTI Identifier:
1291487
DOI:
10.17188/1291487

Citation Formats

The Materials Project. Materials Data on BiOF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291487.
The Materials Project. Materials Data on BiOF by Materials Project. United States. doi:10.17188/1291487.
The Materials Project. 2020. "Materials Data on BiOF by Materials Project". United States. doi:10.17188/1291487. https://www.osti.gov/servlets/purl/1291487. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291487,
title = {Materials Data on BiOF by Materials Project},
author = {The Materials Project},
abstractNote = {BiOF is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.38 Å. There are a spread of Bi–F bond distances ranging from 2.79–3.00 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. Both Bi–O bond lengths are 2.17 Å. There are a spread of Bi–F bond distances ranging from 2.29–2.61 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.88 Å. There are one shorter (2.23 Å) and one longer (2.85 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ and one F1- atom. The O–F bond length is 2.73 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Bi3+ and one O2- atom.},
doi = {10.17188/1291487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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