U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr2Zr2O7 by Materials Project
Abstract
Pr2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.63 Å) Pr–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form corner-sharing OPr4 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-559426
- 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; O-Pr-Zr; Pr2Zr2O7; crystal structure
- OSTI Identifier:
- 1270856
- DOI:
- https://doi.org/10.17188/1270856
Citation Formats
Materials Data on Pr2Zr2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270856.
Materials Data on Pr2Zr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1270856
2020.
"Materials Data on Pr2Zr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1270856. https://www.osti.gov/servlets/purl/1270856. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1270856,
title = {Materials Data on Pr2Zr2O7 by Materials Project},
abstractNote = {Pr2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.63 Å) Pr–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form corner-sharing OPr4 tetrahedra.},
doi = {10.17188/1270856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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