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Title: Materials Data on Cu2Ag(SeO5)2 by Materials Project

Abstract

AgCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.58–2.84 Å. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.39 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to twomore » equivalent Cu+2.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1104157
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; Cu2Ag(SeO5)2; Ag-Cu-O-Se
OSTI Identifier:
1753502
DOI:
https://doi.org/10.17188/1753502

Citation Formats

The Materials Project. Materials Data on Cu2Ag(SeO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753502.
The Materials Project. Materials Data on Cu2Ag(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753502
The Materials Project. 2020. "Materials Data on Cu2Ag(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753502. https://www.osti.gov/servlets/purl/1753502. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1753502,
title = {Materials Data on Cu2Ag(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.58–2.84 Å. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.39 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.},
doi = {10.17188/1753502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}