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Title: Materials Data on Ca4IrO6 by Materials Project

Abstract

Ca4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4100
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; Ca4IrO6; Ca-Ir-O
OSTI Identifier:
1207852
DOI:
10.17188/1207852

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca4IrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207852.
Persson, Kristin, & Project, Materials. Materials Data on Ca4IrO6 by Materials Project. United States. doi:10.17188/1207852.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca4IrO6 by Materials Project". United States. doi:10.17188/1207852. https://www.osti.gov/servlets/purl/1207852. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1207852,
title = {Materials Data on Ca4IrO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom.},
doi = {10.17188/1207852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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