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Title: Materials Data on BaPrO3 by Materials Project

Abstract

BaPrO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.35 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Pr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-6909
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; BaPrO3; Ba-O-Pr
OSTI Identifier:
1284586
DOI:
https://doi.org/10.17188/1284586

Citation Formats

The Materials Project. Materials Data on BaPrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284586.
The Materials Project. Materials Data on BaPrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1284586
The Materials Project. 2020. "Materials Data on BaPrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1284586. https://www.osti.gov/servlets/purl/1284586. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1284586,
title = {Materials Data on BaPrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPrO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.35 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing OBa2Pr2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms.},
doi = {10.17188/1284586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}