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Title: Materials Data on Bi3O2F5 by Materials Project

Abstract

Bi3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.36 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.36–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.41–2.66 Å. O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759405
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:
1291412
DOI:
10.17188/1291412

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Bi3O2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291412.
Persson, Kristin, & Project, Materials. Materials Data on Bi3O2F5 by Materials Project. United States. doi:10.17188/1291412.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Bi3O2F5 by Materials Project". United States. doi:10.17188/1291412. https://www.osti.gov/servlets/purl/1291412. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1291412,
title = {Materials Data on Bi3O2F5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Bi3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.36 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.36–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.41–2.66 Å. O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.},
doi = {10.17188/1291412},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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