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Title: Materials Data on Bi(BO2)3 by Materials Project

Abstract

BiB3O6 crystallizes in the monoclinic C2 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 BO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-23349
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; Bi(BO2)3; B-Bi-O
OSTI Identifier:
1199444
DOI:
10.17188/1199444

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Bi(BO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199444.
Persson, Kristin, & Project, Materials. Materials Data on Bi(BO2)3 by Materials Project. United States. doi:10.17188/1199444.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Bi(BO2)3 by Materials Project". United States. doi:10.17188/1199444. https://www.osti.gov/servlets/purl/1199444. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199444,
title = {Materials Data on Bi(BO2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BiB3O6 crystallizes in the monoclinic C2 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 BO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom.},
doi = {10.17188/1199444},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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