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Title: Materials Data on Ba2PrIrO6 by Materials Project

Abstract

Ba2PrIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent IrO6 octahedra. All Ba–O bond lengths are 3.06 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.33 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom.

Publication Date:
Other Number(s):
mp-6135
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:
1277748
DOI:
https://doi.org/10.17188/1277748

Citation Formats

The Materials Project. Materials Data on Ba2PrIrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277748.
The Materials Project. Materials Data on Ba2PrIrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1277748
The Materials Project. 2020. "Materials Data on Ba2PrIrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1277748. https://www.osti.gov/servlets/purl/1277748. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1277748,
title = {Materials Data on Ba2PrIrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2PrIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PrO6 octahedra, and faces with four equivalent IrO6 octahedra. All Ba–O bond lengths are 3.06 Å. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.33 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pr3+, and one Ir5+ atom.},
doi = {10.17188/1277748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}