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Title: 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.

Publication Date:
Other Number(s):
mp-1228566
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; 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}
}