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Title: Materials Data on Sr3Ir2O7 by Materials Project

Abstract

Sr3Ir2O7 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of distorted edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ir4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with six OSr5Ir octahedra and edgesmore » with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-753375
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; Sr3Ir2O7; Ir-O-Sr
OSTI Identifier:
1289006
DOI:
https://doi.org/10.17188/1289006

Citation Formats

The Materials Project. Materials Data on Sr3Ir2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289006.
The Materials Project. Materials Data on Sr3Ir2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1289006
The Materials Project. 2020. "Materials Data on Sr3Ir2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1289006. https://www.osti.gov/servlets/purl/1289006. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1289006,
title = {Materials Data on Sr3Ir2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Ir2O7 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of distorted edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ir4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with six OSr5Ir octahedra and edges with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1289006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}