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Title: Materials Data on Ba2(IrO3)3 by Materials Project

Abstract

Ba2Ir3O9 crystallizes in the cubic I23 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 2.65–3.04 Å. Ir+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ir–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-510508
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2(IrO3)3; Ba-Ir-O
OSTI Identifier:
1262980
DOI:
https://doi.org/10.17188/1262980

Citation Formats

The Materials Project. Materials Data on Ba2(IrO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262980.
The Materials Project. Materials Data on Ba2(IrO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1262980
The Materials Project. 2020. "Materials Data on Ba2(IrO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1262980. https://www.osti.gov/servlets/purl/1262980. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262980,
title = {Materials Data on Ba2(IrO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ir3O9 crystallizes in the cubic I23 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 2.65–3.04 Å. Ir+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ir–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms.},
doi = {10.17188/1262980},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}