U.S. Department of EnergyOffice of Scientific and Technical Information
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 = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}