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Title: Materials Data on Ba4IrO6 by Materials Project

Abstract

Ba4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.64 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.10 Å. O2- is bonded to five Ba2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:
Publication Date:
Other Number(s):
mp-754684
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; Ba4IrO6; Ba-Ir-O
OSTI Identifier:
1289518
DOI:
https://doi.org/10.17188/1289518

Citation Formats

The Materials Project. Materials Data on Ba4IrO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1289518.
The Materials Project. Materials Data on Ba4IrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1289518
The Materials Project. 2017. "Materials Data on Ba4IrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1289518. https://www.osti.gov/servlets/purl/1289518. Pub date:Mon Jul 24 00:00:00 EDT 2017
@article{osti_1289518,
title = {Materials Data on Ba4IrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.64 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.10 Å. O2- is bonded to five Ba2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1289518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}