U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr2CuO4 by Materials Project
Abstract
Pr2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (1.93 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OPr4Cu square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Cu2+ atoms.
- Publication Date:
- Other Number(s):
- mp-16115
- 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; Cu-O-Pr; Pr2CuO4; crystal structure
- OSTI Identifier:
- 1191569
- DOI:
- https://doi.org/10.17188/1191569
Citation Formats
Materials Data on Pr2CuO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191569.
Materials Data on Pr2CuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1191569
2020.
"Materials Data on Pr2CuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1191569. https://www.osti.gov/servlets/purl/1191569. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1191569,
title = {Materials Data on Pr2CuO4 by Materials Project},
abstractNote = {Pr2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (1.93 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OPr4Cu square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1191569},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}