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Title: Materials Data on NaIrO3 by Materials Project

Abstract

NaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ir–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ir5+ atoms to form distorted corner-sharing ONa2Ir2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ir5+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1079568
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; NaIrO3; Ir-Na-O
OSTI Identifier:
1683932
DOI:
https://doi.org/10.17188/1683932

Citation Formats

The Materials Project. Materials Data on NaIrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683932.
The Materials Project. Materials Data on NaIrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1683932
The Materials Project. 2020. "Materials Data on NaIrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1683932. https://www.osti.gov/servlets/purl/1683932. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1683932,
title = {Materials Data on NaIrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaIrO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ir–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ir5+ atoms to form distorted corner-sharing ONa2Ir2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ir5+ atoms.},
doi = {10.17188/1683932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}