DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mg2CrIrO6 by Materials Project

Abstract

Mg2CrIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.68 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ir–O bond distances ranging from 1.97–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Cr3+, and one Ir5+ atom to form distorted corner-sharing OMg2CrIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom.

Authors:
Publication Date:
Other Number(s):
mvc-5777
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; Mg2CrIrO6; Cr-Ir-Mg-O
OSTI Identifier:
1321526
DOI:
https://doi.org/10.17188/1321526

Citation Formats

The Materials Project. Materials Data on Mg2CrIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321526.
The Materials Project. Materials Data on Mg2CrIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1321526
The Materials Project. 2020. "Materials Data on Mg2CrIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1321526. https://www.osti.gov/servlets/purl/1321526. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1321526,
title = {Materials Data on Mg2CrIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2CrIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.68 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ir–O bond distances ranging from 1.97–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Cr3+, and one Ir5+ atom to form distorted corner-sharing OMg2CrIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom.},
doi = {10.17188/1321526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}