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Title: Materials Data on In5AgS8 by Materials Project

Abstract

AgIn5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ag–S bond lengths are 2.52 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All In–S bond lengths are 2.56 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.72 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.

Publication Date:
Other Number(s):
mp-36751
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; In5AgS8; Ag-In-S
OSTI Identifier:
1207222
DOI:
https://doi.org/10.17188/1207222

Citation Formats

The Materials Project. Materials Data on In5AgS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207222.
The Materials Project. Materials Data on In5AgS8 by Materials Project. United States. doi:https://doi.org/10.17188/1207222
The Materials Project. 2020. "Materials Data on In5AgS8 by Materials Project". United States. doi:https://doi.org/10.17188/1207222. https://www.osti.gov/servlets/purl/1207222. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207222,
title = {Materials Data on In5AgS8 by Materials Project},
author = {The Materials Project},
abstractNote = {AgIn5S8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ag–S bond lengths are 2.52 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All In–S bond lengths are 2.56 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent AgS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.72 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.},
doi = {10.17188/1207222},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}