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Title: Materials Data on Sr3Ir2O7 by Materials Project

Abstract

Sr3Ir2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five equivalent IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ir–O bond distances ranging from 2.00–2.04 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 corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms tomore » form distorted OSr4Ir2 octahedra that share corners with six OSr5Ir octahedra and edges with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218442
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:
1751996
DOI:
https://doi.org/10.17188/1751996

Citation Formats

The Materials Project. Materials Data on Sr3Ir2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751996.
The Materials Project. Materials Data on Sr3Ir2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1751996
The Materials Project. 2020. "Materials Data on Sr3Ir2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1751996. https://www.osti.gov/servlets/purl/1751996. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751996,
title = {Materials Data on Sr3Ir2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Ir2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five equivalent IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ir–O bond distances ranging from 2.00–2.04 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 corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the second 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 octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms.},
doi = {10.17188/1751996},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}