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Title: Materials Data on La2MgIrO6 by Materials Project

Abstract

MgLa2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Ir4+ atom to form distorted corner-sharing OLa2MgIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom.

Publication Date:
Other Number(s):
mp-6732
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; La2MgIrO6; Ir-La-Mg-O
OSTI Identifier:
1282350
DOI:
10.17188/1282350

Citation Formats

The Materials Project. Materials Data on La2MgIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282350.
The Materials Project. Materials Data on La2MgIrO6 by Materials Project. United States. doi:10.17188/1282350.
The Materials Project. 2020. "Materials Data on La2MgIrO6 by Materials Project". United States. doi:10.17188/1282350. https://www.osti.gov/servlets/purl/1282350. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1282350,
title = {Materials Data on La2MgIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {MgLa2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Ir4+ atom to form distorted corner-sharing OLa2MgIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom.},
doi = {10.17188/1282350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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