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Title: Materials Data on Sr2IrO4 by Materials Project

Abstract

Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

Authors:
Publication Date:
Other Number(s):
mp-4998
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; Sr2IrO4; Ir-O-Sr
OSTI Identifier:
1208551
DOI:
https://doi.org/10.17188/1208551

Citation Formats

The Materials Project. Materials Data on Sr2IrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208551.
The Materials Project. Materials Data on Sr2IrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1208551
The Materials Project. 2020. "Materials Data on Sr2IrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1208551. https://www.osti.gov/servlets/purl/1208551. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208551,
title = {Materials Data on Sr2IrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},
doi = {10.17188/1208551},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}