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Title: Materials Data on SrIrO3 by Materials Project

Abstract

SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c 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 2.50–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.71 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 29–34°. There are a spread of Ir–O bond distances ranging from 2.01–2.03 Å. 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 29–34°. There are a spread of Ir–O bond distances ranging from 2.03–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinatemore » geometry to two Sr2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two equivalent Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ir4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1193907
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; SrIrO3; Ir-O-Sr
OSTI Identifier:
1672366
DOI:
10.17188/1672366

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrIrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672366.
Persson, Kristin, & Project, Materials. Materials Data on SrIrO3 by Materials Project. United States. doi:10.17188/1672366.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrIrO3 by Materials Project". United States. doi:10.17188/1672366. https://www.osti.gov/servlets/purl/1672366. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672366,
title = {Materials Data on SrIrO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c 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 2.50–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.71 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 29–34°. There are a spread of Ir–O bond distances ranging from 2.01–2.03 Å. 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 29–34°. There are a spread of Ir–O bond distances ranging from 2.03–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two equivalent Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ir4+ atoms.},
doi = {10.17188/1672366},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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