skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Bi4O5F2 by Materials Project

Abstract

Bi4O5F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. Both Bi–O bond lengths are 2.18 Å. There are one shorter (2.26 Å) and one longer (2.49 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Bi–O bond lengths are 2.18 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.99 Å. There are one shorter (2.46 Å) and one longer (2.83 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in amore » distorted single-bond geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759848
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; Bi4O5F2; Bi-F-O
OSTI Identifier:
1291510
DOI:
10.17188/1291510

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Bi4O5F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291510.
Persson, Kristin, & Project, Materials. Materials Data on Bi4O5F2 by Materials Project. United States. doi:10.17188/1291510.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Bi4O5F2 by Materials Project". United States. doi:10.17188/1291510. https://www.osti.gov/servlets/purl/1291510. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291510,
title = {Materials Data on Bi4O5F2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Bi4O5F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. Both Bi–O bond lengths are 2.18 Å. There are one shorter (2.26 Å) and one longer (2.49 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Bi–O bond lengths are 2.18 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.99 Å. There are one shorter (2.46 Å) and one longer (2.83 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi3+ atoms.},
doi = {10.17188/1291510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: