DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Pr2Zr2O7 by Materials Project

Abstract

Pr2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.63 Å) Pr–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form corner-sharing OPr4 tetrahedra.

Publication Date:
Other Number(s):
mp-559426
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; Pr2Zr2O7; O-Pr-Zr
OSTI Identifier:
1270856
DOI:
https://doi.org/10.17188/1270856

Citation Formats

The Materials Project. Materials Data on Pr2Zr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270856.
The Materials Project. Materials Data on Pr2Zr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1270856
The Materials Project. 2020. "Materials Data on Pr2Zr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1270856. https://www.osti.gov/servlets/purl/1270856. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270856,
title = {Materials Data on Pr2Zr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.63 Å) Pr–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pr3+ atoms to form corner-sharing OPr4 tetrahedra.},
doi = {10.17188/1270856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}