Materials Data on Ce3Th2O9 by Materials Project
Abstract
Th2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.53 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.55 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.51 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.37 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCe3Th tetrahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-753555
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ce3Th2O9; Ce-O-Th
- OSTI Identifier:
- 1289059
- DOI:
- https://doi.org/10.17188/1289059
Citation Formats
The Materials Project. Materials Data on Ce3Th2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289059.
The Materials Project. Materials Data on Ce3Th2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1289059
The Materials Project. 2020.
"Materials Data on Ce3Th2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1289059. https://www.osti.gov/servlets/purl/1289059. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1289059,
title = {Materials Data on Ce3Th2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Th2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.53 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.55 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.51 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.37 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCe3Th tetrahedra. In the second O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with four OCeTh3 tetrahedra. In the fifth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the sixth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCeTh3 tetrahedra. In the eighth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the ninth O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.},
doi = {10.17188/1289059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}