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Title: 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 » to one Ce3+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-5843
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ce(PO3)3; Ce-O-P
OSTI Identifier:
1272904
DOI:
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:10.17188/1272904.
The Materials Project. 2017. "Materials Data on Ce(PO3)3 by Materials Project". United States. doi: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 = {2017},
month = {5}
}

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