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Title: Materials Data on Sr2ScIrO6 by Materials Project

Abstract

Sr2ScIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.18 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Sc–O bond lengths are 2.09 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom.

Publication Date:
Other Number(s):
mp-10301
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; Sr2ScIrO6; Ir-O-Sc-Sr
OSTI Identifier:
1186949
DOI:
https://doi.org/10.17188/1186949

Citation Formats

The Materials Project. Materials Data on Sr2ScIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186949.
The Materials Project. Materials Data on Sr2ScIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1186949
The Materials Project. 2020. "Materials Data on Sr2ScIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1186949. https://www.osti.gov/servlets/purl/1186949. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1186949,
title = {Materials Data on Sr2ScIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2ScIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.18 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Sc–O bond lengths are 2.09 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Ir–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Sc3+, and one Ir5+ atom.},
doi = {10.17188/1186949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}