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Title: Materials Data on Pr2O3 by Materials Project

Abstract

Pr2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with six equivalent OPr6 octahedra, corners with six equivalent OPr4 tetrahedra, edges with three equivalent OPr6 octahedra, and edges with three equivalent OPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent Pr3+ atoms to form OPr6 octahedra that share corners with twelve equivalent OPr4 tetrahedra, edges with six equivalent OPr6 octahedra, and edges with six equivalent OPr4 tetrahedra.

Publication Date:
Other Number(s):
mp-2063
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; Pr2O3; O-Pr
OSTI Identifier:
1195765
DOI:
https://doi.org/10.17188/1195765

Citation Formats

The Materials Project. Materials Data on Pr2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195765.
The Materials Project. Materials Data on Pr2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1195765
The Materials Project. 2020. "Materials Data on Pr2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1195765. https://www.osti.gov/servlets/purl/1195765. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1195765,
title = {Materials Data on Pr2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with six equivalent OPr6 octahedra, corners with six equivalent OPr4 tetrahedra, edges with three equivalent OPr6 octahedra, and edges with three equivalent OPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent Pr3+ atoms to form OPr6 octahedra that share corners with twelve equivalent OPr4 tetrahedra, edges with six equivalent OPr6 octahedra, and edges with six equivalent OPr4 tetrahedra.},
doi = {10.17188/1195765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}