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Title: Materials Data on Ca3CuIrO6 by Materials Project

Abstract

Ca3IrCuO6 crystallizes in the monoclinic C2/c 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 O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Ir–O bond lengths. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ir5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-505151
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; Ca3CuIrO6; Ca-Cu-Ir-O
OSTI Identifier:
1262302
DOI:
https://doi.org/10.17188/1262302

Citation Formats

The Materials Project. Materials Data on Ca3CuIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262302.
The Materials Project. Materials Data on Ca3CuIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1262302
The Materials Project. 2020. "Materials Data on Ca3CuIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1262302. https://www.osti.gov/servlets/purl/1262302. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262302,
title = {Materials Data on Ca3CuIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3IrCuO6 crystallizes in the monoclinic C2/c 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 O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.03 Å) Ir–O bond lengths. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ir5+ atom.},
doi = {10.17188/1262302},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}