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Title: Materials Data on BaBiO3 by Materials Project

Abstract

BaBiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.93 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.92 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.66 Å. In the second Bi site, Bi is bonded in an L-shaped geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ba and one Bi atom to form OBa3Bi tetrahedra that share corners with two equivalent OBa3Bi tetrahedra, corners with three equivalent OBa3BiO trigonal bipyramids, a cornercorner with one OBa2BiO trigonal pyramid, an edgeedge with one OBa3BiO trigonal bipyramid, and an edgeedge with one OBa2BiO trigonal pyramid. In themore » second O site, O is bonded in a 5-coordinate geometry to three Ba, one Bi, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Ba, one Bi, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded to two Ba, one Bi, and one O atom to form OBa2BiO trigonal pyramids that share a cornercorner with one OBa3Bi tetrahedra, corners with two equivalent OBa3BiO trigonal bipyramids, an edgeedge with one OBa3Bi tetrahedra, and an edgeedge with one OBa3BiO trigonal bipyramid. In the fifth O site, O is bonded to three Ba, one Bi, and one O atom to form distorted OBa3BiO trigonal bipyramids that share corners with three equivalent OBa3Bi tetrahedra, corners with two equivalent OBa3BiO trigonal bipyramids, corners with two equivalent OBa2BiO trigonal pyramids, an edgeedge with one OBa3Bi tetrahedra, and an edgeedge with one OBa2BiO trigonal pyramid. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644369
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:
1280440
DOI:
10.17188/1280440

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaBiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280440.
Persson, Kristin, & Project, Materials. Materials Data on BaBiO3 by Materials Project. United States. doi:10.17188/1280440.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaBiO3 by Materials Project". United States. doi:10.17188/1280440. https://www.osti.gov/servlets/purl/1280440. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1280440,
title = {Materials Data on BaBiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaBiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.93 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.92 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.66 Å. In the second Bi site, Bi is bonded in an L-shaped geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ba and one Bi atom to form OBa3Bi tetrahedra that share corners with two equivalent OBa3Bi tetrahedra, corners with three equivalent OBa3BiO trigonal bipyramids, a cornercorner with one OBa2BiO trigonal pyramid, an edgeedge with one OBa3BiO trigonal bipyramid, and an edgeedge with one OBa2BiO trigonal pyramid. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Bi, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Ba, one Bi, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded to two Ba, one Bi, and one O atom to form OBa2BiO trigonal pyramids that share a cornercorner with one OBa3Bi tetrahedra, corners with two equivalent OBa3BiO trigonal bipyramids, an edgeedge with one OBa3Bi tetrahedra, and an edgeedge with one OBa3BiO trigonal bipyramid. In the fifth O site, O is bonded to three Ba, one Bi, and one O atom to form distorted OBa3BiO trigonal bipyramids that share corners with three equivalent OBa3Bi tetrahedra, corners with two equivalent OBa3BiO trigonal bipyramids, corners with two equivalent OBa2BiO trigonal pyramids, an edgeedge with one OBa3Bi tetrahedra, and an edgeedge with one OBa2BiO trigonal pyramid. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom.},
doi = {10.17188/1280440},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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