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Title: Materials Data on Mg2CuIrO6 by Materials Project

Abstract

Mg2IrCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.72 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cu–O bond distances ranging from 2.00–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir5+, and one Cu3+ atom to form distorted corner-sharing OMg2CuIr trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ir5+, and one Cu3+ atom.

Authors:
Publication Date:
Other Number(s):
mvc-5715
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; Mg2CuIrO6; Cu-Ir-Mg-O
OSTI Identifier:
1321496
DOI:
https://doi.org/10.17188/1321496

Citation Formats

The Materials Project. Materials Data on Mg2CuIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321496.
The Materials Project. Materials Data on Mg2CuIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1321496
The Materials Project. 2020. "Materials Data on Mg2CuIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1321496. https://www.osti.gov/servlets/purl/1321496. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1321496,
title = {Materials Data on Mg2CuIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2IrCuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.72 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is four shorter (1.96 Å) and two longer (1.98 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Cu–O bond distances ranging from 2.00–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir5+, and one Cu3+ atom to form distorted corner-sharing OMg2CuIr trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ir5+, and one Cu3+ atom.},
doi = {10.17188/1321496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}