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Title: Materials Data on Bi3O2F5 by Materials Project

Abstract

Bi3O2F5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.31 Å) Bi–O bond lengths. In the second 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 2.21–2.73 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Bi–O bond length is 2.17 Å. There are a spread of Bi–F bond distances ranging from 2.26–2.80 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are fivemore » 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 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-759985
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; Bi3O2F5; Bi-F-O
OSTI Identifier:
1291547
DOI:
10.17188/1291547

Citation Formats

The Materials Project. Materials Data on Bi3O2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291547.
The Materials Project. Materials Data on Bi3O2F5 by Materials Project. United States. doi:10.17188/1291547.
The Materials Project. 2020. "Materials Data on Bi3O2F5 by Materials Project". United States. doi:10.17188/1291547. https://www.osti.gov/servlets/purl/1291547. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1291547,
title = {Materials Data on Bi3O2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi3O2F5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.31 Å) Bi–O bond lengths. In the second 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 2.21–2.73 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Bi–O bond length is 2.17 Å. There are a spread of Bi–F bond distances ranging from 2.26–2.80 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are five 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 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.},
doi = {10.17188/1291547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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