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Title: Materials Data on Ba(IrO3)2 by Materials Project

Abstract

Ba(IrO3)2 crystallizes in the trigonal R3 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 2.64–3.04 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.93–2.02 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ir5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bondedmore » in a distorted water-like geometry to one Ba2+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms.« less

Publication Date:
Other Number(s):
mp-674187
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; Ba(IrO3)2; Ba-Ir-O
OSTI Identifier:
1282447
DOI:
10.17188/1282447

Citation Formats

The Materials Project. Materials Data on Ba(IrO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282447.
The Materials Project. Materials Data on Ba(IrO3)2 by Materials Project. United States. doi:10.17188/1282447.
The Materials Project. 2020. "Materials Data on Ba(IrO3)2 by Materials Project". United States. doi:10.17188/1282447. https://www.osti.gov/servlets/purl/1282447. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282447,
title = {Materials Data on Ba(IrO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(IrO3)2 crystallizes in the trigonal R3 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 2.64–3.04 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.93–2.02 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ir5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms.},
doi = {10.17188/1282447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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