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Title: Materials Data on BaBiO3 by Materials Project

Abstract

BaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are two shorter (2.31 Å) and four longer (2.32 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559051
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; BaBiO3; Ba-Bi-O
OSTI Identifier:
1270621
DOI:
10.17188/1270621

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270621.
Persson, Kristin, & Project, Materials. Materials Data on BaBiO3 by Materials Project. United States. doi:10.17188/1270621.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaBiO3 by Materials Project". United States. doi:10.17188/1270621. https://www.osti.gov/servlets/purl/1270621. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270621,
title = {Materials Data on BaBiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are two shorter (2.31 Å) and four longer (2.32 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.},
doi = {10.17188/1270621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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