U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3UO6 by Materials Project
Abstract
Ca3UO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two UO6 octahedra, corners with four equivalent CaO6 pentagonal pyramids, edges with two UO6 octahedra, and edges with four equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All U–O bond lengths are 2.10 Å. In the second U6+ site, U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All U–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted corner and edge-sharing OCa3U trigonal pyramids. In themore »
- Publication Date:
- Other Number(s):
- mp-14252
- 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; Ca-O-U; Ca3UO6; crystal structure
- OSTI Identifier:
- 1190581
- DOI:
- https://doi.org/10.17188/1190581
Citation Formats
Materials Data on Ca3UO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1190581.
Materials Data on Ca3UO6 by Materials Project. United States. doi:https://doi.org/10.17188/1190581
2020.
"Materials Data on Ca3UO6 by Materials Project". United States. doi:https://doi.org/10.17188/1190581. https://www.osti.gov/servlets/purl/1190581. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190581,
title = {Materials Data on Ca3UO6 by Materials Project},
abstractNote = {Ca3UO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two UO6 octahedra, corners with four equivalent CaO6 pentagonal pyramids, edges with two UO6 octahedra, and edges with four equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All U–O bond lengths are 2.10 Å. In the second U6+ site, U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All U–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one U6+ atom to form a mixture of distorted corner and edge-sharing OCa3U trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one U6+ atom.},
doi = {10.17188/1190581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}