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Title: Materials Data on GaAg(SO4)2 by Materials Project

Abstract

AgGa(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.68 Å) Ag–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.00 Å) Ga–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Ga3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one S6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1212668
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; GaAg(SO4)2; Ag-Ga-O-S
OSTI Identifier:
1732736
DOI:
https://doi.org/10.17188/1732736

Citation Formats

The Materials Project. Materials Data on GaAg(SO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732736.
The Materials Project. Materials Data on GaAg(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732736
The Materials Project. 2019. "Materials Data on GaAg(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732736. https://www.osti.gov/servlets/purl/1732736. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732736,
title = {Materials Data on GaAg(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgGa(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.68 Å) Ag–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.00 Å) Ga–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Ga3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one S6+ atom.},
doi = {10.17188/1732736},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}