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Title: Materials Data on CuPO3 by Materials Project

Abstract

CuPO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-772255
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CuPO3; Cu-O-P
OSTI Identifier:
1301138
DOI:
https://doi.org/10.17188/1301138

Citation Formats

The Materials Project. Materials Data on CuPO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301138.
The Materials Project. Materials Data on CuPO3 by Materials Project. United States. doi:https://doi.org/10.17188/1301138
The Materials Project. 2020. "Materials Data on CuPO3 by Materials Project". United States. doi:https://doi.org/10.17188/1301138. https://www.osti.gov/servlets/purl/1301138. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1301138,
title = {Materials Data on CuPO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom.},
doi = {10.17188/1301138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}