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Title: Materials Data on BaBiIO2 by Materials Project

Abstract

BaBiO2I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ba–O bond lengths are 2.70 Å. There are two shorter (3.65 Å) and two longer (3.78 Å) Ba–I bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent OBa2Bi2 tetrahedra, corners with eight equivalent IBa4 tetrahedra, and edges with four equivalent OBa2Bi2 tetrahedra. I1- is bonded to four equivalent Ba2+ atoms to form IBa4 tetrahedra that share corners with four equivalent IBa4 tetrahedra, corners with sixteen equivalent OBa2Bi2 tetrahedra, and edges with four equivalent IBa4 tetrahedra.

Publication Date:
Other Number(s):
mp-551243
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; BaBiIO2; Ba-Bi-I-O
OSTI Identifier:
1267487
DOI:
10.17188/1267487

Citation Formats

The Materials Project. Materials Data on BaBiIO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267487.
The Materials Project. Materials Data on BaBiIO2 by Materials Project. United States. doi:10.17188/1267487.
The Materials Project. 2020. "Materials Data on BaBiIO2 by Materials Project". United States. doi:10.17188/1267487. https://www.osti.gov/servlets/purl/1267487. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267487,
title = {Materials Data on BaBiIO2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBiO2I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ba–O bond lengths are 2.70 Å. There are two shorter (3.65 Å) and two longer (3.78 Å) Ba–I bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent OBa2Bi2 tetrahedra, corners with eight equivalent IBa4 tetrahedra, and edges with four equivalent OBa2Bi2 tetrahedra. I1- is bonded to four equivalent Ba2+ atoms to form IBa4 tetrahedra that share corners with four equivalent IBa4 tetrahedra, corners with sixteen equivalent OBa2Bi2 tetrahedra, and edges with four equivalent IBa4 tetrahedra.},
doi = {10.17188/1267487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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