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Title: Materials Data on Ba2PrTaO6 by Materials Project

Abstract

Ba2PrTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.32 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.37 Å) and two longer (2.38 Å) Pr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Ta5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1205686
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; Ba2PrTaO6; Ba-O-Pr-Ta
OSTI Identifier:
1734152
DOI:
https://doi.org/10.17188/1734152

Citation Formats

The Materials Project. Materials Data on Ba2PrTaO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734152.
The Materials Project. Materials Data on Ba2PrTaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1734152
The Materials Project. 2020. "Materials Data on Ba2PrTaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1734152. https://www.osti.gov/servlets/purl/1734152. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1734152,
title = {Materials Data on Ba2PrTaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2PrTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.32 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.37 Å) and two longer (2.38 Å) Pr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Pr3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Ta5+ atom.},
doi = {10.17188/1734152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}