DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaIrO3 by Materials Project

Abstract

CaIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.80 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Ir4+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Publication Date:
Other Number(s):
mp-1016872
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:
1349481
DOI:
https://doi.org/10.17188/1349481

Citation Formats

The Materials Project. Materials Data on CaIrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1349481.
The Materials Project. Materials Data on CaIrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1349481
The Materials Project. 2020. "Materials Data on CaIrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1349481. https://www.osti.gov/servlets/purl/1349481. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1349481,
title = {Materials Data on CaIrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All Ca–O bond lengths are 2.80 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Ir4+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1349481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}