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Title: Materials Data on Ga2Ag2SeS3 by Materials Project

Abstract

Ag2Ga2SeS3 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to one Se2- and three S2- atoms to form AgSeS3 tetrahedra that share corners with four equivalent AgSeS3 tetrahedra and corners with eight equivalent GaSeS3 tetrahedra. The Ag–Se bond length is 2.67 Å. There are one shorter (2.55 Å) and two longer (2.59 Å) Ag–S bond lengths. Ga3+ is bonded to one Se2- and three S2- atoms to form GaSeS3 tetrahedra that share corners with four equivalent GaSeS3 tetrahedra and corners with eight equivalent AgSeS3 tetrahedra. The Ga–Se bond length is 2.44 Å. All Ga–S bond lengths are 2.32 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with twelve SGa2Ag2 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with four equivalent SeGa2Ag2 tetrahedra and corners with eight SGa2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with four equivalentmore » SeGa2Ag2 tetrahedra and corners with eight equivalent SGa2Ag2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1224856
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; Ga2Ag2SeS3; Ag-Ga-S-Se
OSTI Identifier:
1685215
DOI:
https://doi.org/10.17188/1685215

Citation Formats

The Materials Project. Materials Data on Ga2Ag2SeS3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685215.
The Materials Project. Materials Data on Ga2Ag2SeS3 by Materials Project. United States. doi:https://doi.org/10.17188/1685215
The Materials Project. 2019. "Materials Data on Ga2Ag2SeS3 by Materials Project". United States. doi:https://doi.org/10.17188/1685215. https://www.osti.gov/servlets/purl/1685215. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1685215,
title = {Materials Data on Ga2Ag2SeS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2Ga2SeS3 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to one Se2- and three S2- atoms to form AgSeS3 tetrahedra that share corners with four equivalent AgSeS3 tetrahedra and corners with eight equivalent GaSeS3 tetrahedra. The Ag–Se bond length is 2.67 Å. There are one shorter (2.55 Å) and two longer (2.59 Å) Ag–S bond lengths. Ga3+ is bonded to one Se2- and three S2- atoms to form GaSeS3 tetrahedra that share corners with four equivalent GaSeS3 tetrahedra and corners with eight equivalent AgSeS3 tetrahedra. The Ga–Se bond length is 2.44 Å. All Ga–S bond lengths are 2.32 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with twelve SGa2Ag2 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with four equivalent SeGa2Ag2 tetrahedra and corners with eight SGa2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SGa2Ag2 tetrahedra that share corners with four equivalent SeGa2Ag2 tetrahedra and corners with eight equivalent SGa2Ag2 tetrahedra.},
doi = {10.17188/1685215},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}