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Title: Materials Data on BaBi4(BrO3)2 by Materials Project

Abstract

BaOBi2O3(BiOBr)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOBr sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In each BiOBr sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–Br bond lengths are 3.26 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi3+ atoms.

Publication Date:
Other Number(s):
mp-561172
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; BaBi4(BrO3)2; Ba-Bi-Br-O
OSTI Identifier:
1271850
DOI:
https://doi.org/10.17188/1271850

Citation Formats

The Materials Project. Materials Data on BaBi4(BrO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271850.
The Materials Project. Materials Data on BaBi4(BrO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271850
The Materials Project. 2020. "Materials Data on BaBi4(BrO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271850. https://www.osti.gov/servlets/purl/1271850. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1271850,
title = {Materials Data on BaBi4(BrO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaOBi2O3(BiOBr)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOBr sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In each BiOBr sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–Br bond lengths are 3.26 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi3+ atoms.},
doi = {10.17188/1271850},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}