U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1078727
- 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; 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}
}