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Title: Materials Data on SrIrO3 by Materials Project

Abstract

SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ir–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- ismore » bonded to four Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and two Ir4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17097
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; SrIrO3; Ir-O-Sr
OSTI Identifier:
1192330
DOI:
https://doi.org/10.17188/1192330

Citation Formats

The Materials Project. Materials Data on SrIrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192330.
The Materials Project. Materials Data on SrIrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1192330
The Materials Project. 2020. "Materials Data on SrIrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1192330. https://www.osti.gov/servlets/purl/1192330. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192330,
title = {Materials Data on SrIrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Ir–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and two Ir4+ atoms.},
doi = {10.17188/1192330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}