U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on UO3 by Materials Project
Abstract
UO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are two shorter (1.91 Å) and four longer (2.23 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms.
- Publication Date:
- Other Number(s):
- mp-294
- 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-U; UO3; crystal structure
- OSTI Identifier:
- 1203774
- DOI:
- https://doi.org/10.17188/1203774
Citation Formats
Materials Data on UO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203774.
Materials Data on UO3 by Materials Project. United States. doi:https://doi.org/10.17188/1203774
2020.
"Materials Data on UO3 by Materials Project". United States. doi:https://doi.org/10.17188/1203774. https://www.osti.gov/servlets/purl/1203774. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1203774,
title = {Materials Data on UO3 by Materials Project},
abstractNote = {UO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing UO6 octahedra. There are two shorter (1.91 Å) and four longer (2.23 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms.},
doi = {10.17188/1203774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}