U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaPr2PdO5 by Materials Project
Abstract
Pr2BaPdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.05 Å) Ba–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.64 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing OBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Pd2+ atom.
- Publication Date:
- Other Number(s):
- mp-9759
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-O-Pd-Pr; BaPr2PdO5; crystal structure
- OSTI Identifier:
- 1314911
- DOI:
- https://doi.org/10.17188/1314911
Citation Formats
Materials Data on BaPr2PdO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1314911.
Materials Data on BaPr2PdO5 by Materials Project. United States. doi:https://doi.org/10.17188/1314911
2020.
"Materials Data on BaPr2PdO5 by Materials Project". United States. doi:https://doi.org/10.17188/1314911. https://www.osti.gov/servlets/purl/1314911. Pub date:Fri Jul 17 04:00:00 UTC 2020
@article{osti_1314911,
title = {Materials Data on BaPr2PdO5 by Materials Project},
abstractNote = {Pr2BaPdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.05 Å) Ba–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.64 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing OBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Pr3+, and one Pd2+ atom.},
doi = {10.17188/1314911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}