U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ce(PO3)3 by Materials Project
Abstract
Ce(PO3)3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-5843
- 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; Ce(PO3)3; Ce-O-P
- OSTI Identifier:
- 1272904
- DOI:
- https://doi.org/10.17188/1272904
Citation Formats
The Materials Project. Materials Data on Ce(PO3)3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1272904.
The Materials Project. Materials Data on Ce(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1272904
The Materials Project. 2017.
"Materials Data on Ce(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1272904. https://www.osti.gov/servlets/purl/1272904. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1272904,
title = {Materials Data on Ce(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce(PO3)3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom.},
doi = {10.17188/1272904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue May 09 00:00:00 EDT 2017},
month = {Tue May 09 00:00:00 EDT 2017}
}