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Title: Materials Data on Pr2CuO4 by Materials Project

Abstract

Pr2CuO4 crystallizes in the orthorhombic Cmce 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 2.32–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (1.93 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OPr4Cu square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Cu2+ atoms.

Publication Date:
Other Number(s):
mp-16115
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; Pr2CuO4; Cu-O-Pr
OSTI Identifier:
1191569
DOI:
10.17188/1191569

Citation Formats

The Materials Project. Materials Data on Pr2CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191569.
The Materials Project. Materials Data on Pr2CuO4 by Materials Project. United States. doi:10.17188/1191569.
The Materials Project. 2020. "Materials Data on Pr2CuO4 by Materials Project". United States. doi:10.17188/1191569. https://www.osti.gov/servlets/purl/1191569. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1191569,
title = {Materials Data on Pr2CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2CuO4 crystallizes in the orthorhombic Cmce 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 2.32–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are four shorter (1.93 Å) and two longer (2.44 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OPr4Cu square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1191569},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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