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Title: Materials Data on BiB2O4F by Materials Project

Abstract

BiB2O4F crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B3+ site, B3+ is bonded to three O2- and one F1- atom to form corner-sharing BO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. The B–F bond length is 1.46 Å. Bi3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.93 Å. There are one shorter (2.84 Å) and one longer (3.03 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and onemore » Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. F1- is bonded in a single-bond geometry to one B3+ and two equivalent Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558753
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; BiB2O4F; B-Bi-F-O
OSTI Identifier:
1270483
DOI:
10.17188/1270483

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BiB2O4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270483.
Persson, Kristin, & Project, Materials. Materials Data on BiB2O4F by Materials Project. United States. doi:10.17188/1270483.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BiB2O4F by Materials Project". United States. doi:10.17188/1270483. https://www.osti.gov/servlets/purl/1270483. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270483,
title = {Materials Data on BiB2O4F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BiB2O4F crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the second B3+ site, B3+ is bonded to three O2- and one F1- atom to form corner-sharing BO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. The B–F bond length is 1.46 Å. Bi3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.93 Å. There are one shorter (2.84 Å) and one longer (3.03 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. F1- is bonded in a single-bond geometry to one B3+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1270483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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