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

Title: Materials Data on Pr2CoO4 by Materials Project

Abstract

Pr2CoO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.80 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.28 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Co2+ atoms to form a mixture of distorted corner, edge, and face-sharing OPr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Co2+ atom.

Publication Date:
Other Number(s):
mp-1207107
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; Pr2CoO4; Co-O-Pr
OSTI Identifier:
1751470
DOI:
https://doi.org/10.17188/1751470

Citation Formats

The Materials Project. Materials Data on Pr2CoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751470.
The Materials Project. Materials Data on Pr2CoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1751470
The Materials Project. 2020. "Materials Data on Pr2CoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1751470. https://www.osti.gov/servlets/purl/1751470. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751470,
title = {Materials Data on Pr2CoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2CoO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.80 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.28 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Co2+ atoms to form a mixture of distorted corner, edge, and face-sharing OPr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Co2+ atom.},
doi = {10.17188/1751470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}