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Title: Materials Data on Ba2BiIrO6 by Materials Project

Abstract

Ba2BiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ir–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are two shorter (2.32 Å) and four longer (2.33 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom.

Publication Date:
Other Number(s):
mp-1078727
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; Ba2BiIrO6; Ba-Bi-Ir-O
OSTI Identifier:
1738949
DOI:
https://doi.org/10.17188/1738949

Citation Formats

The Materials Project. Materials Data on Ba2BiIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738949.
The Materials Project. Materials Data on Ba2BiIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1738949
The Materials Project. 2020. "Materials Data on Ba2BiIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1738949. https://www.osti.gov/servlets/purl/1738949. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738949,
title = {Materials Data on Ba2BiIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2BiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ir–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are two shorter (2.32 Å) and four longer (2.33 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Ir5+, and one Bi3+ atom.},
doi = {10.17188/1738949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}