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Title: Materials Data on BaPrO3 by Materials Project

Abstract

BaPrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Pr–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form distorted corner-sharing OBa2Pr2 tetrahedra.

Publication Date:
Other Number(s):
mp-22705
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; BaPrO3; Ba-O-Pr
OSTI Identifier:
1198909
DOI:
10.17188/1198909

Citation Formats

The Materials Project. Materials Data on BaPrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1198909.
The Materials Project. Materials Data on BaPrO3 by Materials Project. United States. doi:10.17188/1198909.
The Materials Project. 2020. "Materials Data on BaPrO3 by Materials Project". United States. doi:10.17188/1198909. https://www.osti.gov/servlets/purl/1198909. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1198909,
title = {Materials Data on BaPrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Pr–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pr4+ atoms to form distorted corner-sharing OBa2Pr2 tetrahedra.},
doi = {10.17188/1198909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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