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Title: Materials Data on Ba3SrIr2O9 by Materials Project

Abstract

Ba3SrIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.47 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.43 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Ir–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ir5+ atom. In the second O2- site, O2- is bondedmore » in a 5-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554266
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; Ba3SrIr2O9; Ba-Ir-O-Sr
OSTI Identifier:
1267826
DOI:
10.17188/1267826

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3SrIr2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267826.
Persson, Kristin, & Project, Materials. Materials Data on Ba3SrIr2O9 by Materials Project. United States. doi:10.17188/1267826.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3SrIr2O9 by Materials Project". United States. doi:10.17188/1267826. https://www.osti.gov/servlets/purl/1267826. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1267826,
title = {Materials Data on Ba3SrIr2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3SrIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.47 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.43 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Ir–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms.},
doi = {10.17188/1267826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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