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

Title: Materials Data on CuAg2P2O7 by Materials Project

Abstract

Ag2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.81 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 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 1.52–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1213198
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; CuAg2P2O7; Ag-Cu-O-P
OSTI Identifier:
1740677
DOI:
https://doi.org/10.17188/1740677

Citation Formats

The Materials Project. Materials Data on CuAg2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740677.
The Materials Project. Materials Data on CuAg2P2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1740677
The Materials Project. 2020. "Materials Data on CuAg2P2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1740677. https://www.osti.gov/servlets/purl/1740677. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740677,
title = {Materials Data on CuAg2P2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.81 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 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 1.52–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom.},
doi = {10.17188/1740677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}