U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ce2Ti2O7 by Materials Project
Abstract
Ce2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce3+ is bonded to eight O2- atoms to form distorted CeO8 hexagonal bipyramids that share edges with six equivalent CeO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.24 Å) and six longer (2.56 Å) Ce–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent CeO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ce3+ atoms to form corner-sharing OCe4 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-755065
- 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; Ce-O-Ti; Ce2Ti2O7; crystal structure
- OSTI Identifier:
- 1289752
- DOI:
- https://doi.org/10.17188/1289752
Citation Formats
Materials Data on Ce2Ti2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289752.
Materials Data on Ce2Ti2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1289752
2020.
"Materials Data on Ce2Ti2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1289752. https://www.osti.gov/servlets/purl/1289752. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1289752,
title = {Materials Data on Ce2Ti2O7 by Materials Project},
abstractNote = {Ce2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce3+ is bonded to eight O2- atoms to form distorted CeO8 hexagonal bipyramids that share edges with six equivalent CeO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.24 Å) and six longer (2.56 Å) Ce–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent CeO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Ce3+ atoms to form corner-sharing OCe4 tetrahedra.},
doi = {10.17188/1289752},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}