U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mvc-5715
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-Ir-Mg-O; Mg2CuIrO6; crystal structure
- OSTI Identifier:
- 1321496
- DOI:
- https://doi.org/10.17188/1321496
Citation Formats
Materials Data on Mg2CuIrO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321496.
Materials Data on Mg2CuIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1321496
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 04:00:00 UTC 2020
@article{osti_1321496,
title = {Materials Data on Mg2CuIrO6 by 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}
}