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Title: Materials Data on PrTaO4 by Materials Project

Abstract

PrTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent Pr3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OPr3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-17722
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; PrTaO4; O-Pr-Ta
OSTI Identifier:
1192658
DOI:
https://doi.org/10.17188/1192658

Citation Formats

The Materials Project. Materials Data on PrTaO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192658.
The Materials Project. Materials Data on PrTaO4 by Materials Project. United States. doi:https://doi.org/10.17188/1192658
The Materials Project. 2020. "Materials Data on PrTaO4 by Materials Project". United States. doi:https://doi.org/10.17188/1192658. https://www.osti.gov/servlets/purl/1192658. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1192658,
title = {Materials Data on PrTaO4 by Materials Project},
author = {The Materials Project},
abstractNote = {PrTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent Pr3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OPr3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1192658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}