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Title: Materials Data on NaLa2IrO6 by Materials Project

Abstract

NaLa2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent La3+, and one Ir5+ atom to form distorted corner-sharing ONaLa2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ir5+ atom.

Publication Date:
Other Number(s):
mp-11914
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; NaLa2IrO6; Ir-La-Na-O
OSTI Identifier:
1188465
DOI:
https://doi.org/10.17188/1188465

Citation Formats

The Materials Project. Materials Data on NaLa2IrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188465.
The Materials Project. Materials Data on NaLa2IrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1188465
The Materials Project. 2020. "Materials Data on NaLa2IrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1188465. https://www.osti.gov/servlets/purl/1188465. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1188465,
title = {Materials Data on NaLa2IrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLa2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent La3+, and one Ir5+ atom to form distorted corner-sharing ONaLa2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ir5+ atom.},
doi = {10.17188/1188465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}