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Title: Materials Data on CaIrO3 by Materials Project

Abstract

CaIrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OCa2Ir2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-555735
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; CaIrO3; Ca-Ir-O
OSTI Identifier:
1268958
DOI:
https://doi.org/10.17188/1268958

Citation Formats

The Materials Project. Materials Data on CaIrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268958.
The Materials Project. Materials Data on CaIrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1268958
The Materials Project. 2020. "Materials Data on CaIrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1268958. https://www.osti.gov/servlets/purl/1268958. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268958,
title = {Materials Data on CaIrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaIrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OCa2Ir2 trigonal pyramids.},
doi = {10.17188/1268958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}