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Title: Materials Data on Ba2YIrO6 by Materials Project

Abstract

Ba2YIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.24 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. Inmore » the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom.« less

Publication Date:
Other Number(s):
mp-15888
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; Ba2YIrO6; Ba-Ir-O-Y
OSTI Identifier:
1191429
DOI:
https://doi.org/10.17188/1191429

Citation Formats

The Materials Project. Materials Data on Ba2YIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191429.
The Materials Project. Materials Data on Ba2YIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1191429
The Materials Project. 2020. "Materials Data on Ba2YIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1191429. https://www.osti.gov/servlets/purl/1191429. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1191429,
title = {Materials Data on Ba2YIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Y–O bond lengths are 2.24 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ir5+ atom.},
doi = {10.17188/1191429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}