U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PuCrO3 by Materials Project
Abstract
PuCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.31–2.72 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pu3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pu3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OPu2Cr2 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1209736
- 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; Cr-O-Pu; PuCrO3; crystal structure
- OSTI Identifier:
- 1705499
- DOI:
- https://doi.org/10.17188/1705499
Citation Formats
Materials Data on PuCrO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705499.
Materials Data on PuCrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1705499
2020.
"Materials Data on PuCrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1705499. https://www.osti.gov/servlets/purl/1705499. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705499,
title = {Materials Data on PuCrO3 by Materials Project},
abstractNote = {PuCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.31–2.72 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pu3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pu3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OPu2Cr2 tetrahedra.},
doi = {10.17188/1705499},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}