U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2PrIrO6 by Materials Project
Abstract
Ba2PrIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.81–3.34 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.34 Å) and four longer (2.35 Å) Pr–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228566
- 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; Ba2PrIrO6; Ba-Ir-O-Pr
- OSTI Identifier:
- 1653149
- DOI:
- https://doi.org/10.17188/1653149
Citation Formats
The Materials Project. Materials Data on Ba2PrIrO6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1653149.
The Materials Project. Materials Data on Ba2PrIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1653149
The Materials Project. 2019.
"Materials Data on Ba2PrIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1653149. https://www.osti.gov/servlets/purl/1653149. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1653149,
title = {Materials Data on Ba2PrIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2PrIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.81–3.34 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.34 Å) and four longer (2.35 Å) Pr–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom.},
doi = {10.17188/1653149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}