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Title: Materials Data on BaBiBO4 by Materials Project

Abstract

BaBiBO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.08 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.04–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OBa3Bi tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559186
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; BaBiBO4; B-Ba-Bi-O
OSTI Identifier:
1270716
DOI:
10.17188/1270716

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaBiBO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270716.
Persson, Kristin, & Project, Materials. Materials Data on BaBiBO4 by Materials Project. United States. doi:10.17188/1270716.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaBiBO4 by Materials Project". United States. doi:10.17188/1270716. https://www.osti.gov/servlets/purl/1270716. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270716,
title = {Materials Data on BaBiBO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaBiBO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.08 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.04–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OBa3Bi tetrahedra.},
doi = {10.17188/1270716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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