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Title: Materials Data on KIrO3 by Materials Project

Abstract

KIrO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.90 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.63 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 47°. There are a spread of Ir–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Ir5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ir5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-639811
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; KIrO3; Ir-K-O
OSTI Identifier:
1279869
DOI:
10.17188/1279869

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KIrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279869.
Persson, Kristin, & Project, Materials. Materials Data on KIrO3 by Materials Project. United States. doi:10.17188/1279869.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KIrO3 by Materials Project". United States. doi:10.17188/1279869. https://www.osti.gov/servlets/purl/1279869. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1279869,
title = {Materials Data on KIrO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KIrO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.90 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.63 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 47°. There are a spread of Ir–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Ir5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ir5+ atoms.},
doi = {10.17188/1279869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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