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Title: Materials Data on In5AgSe8 by Materials Project

Abstract

AgIn5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Ag–Se bond lengths are 2.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form corner-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms.

Publication Date:
Other Number(s):
mp-571103
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; In5AgSe8; Ag-In-Se
OSTI Identifier:
1276093
DOI:
https://doi.org/10.17188/1276093

Citation Formats

The Materials Project. Materials Data on In5AgSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276093.
The Materials Project. Materials Data on In5AgSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1276093
The Materials Project. 2020. "Materials Data on In5AgSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1276093. https://www.osti.gov/servlets/purl/1276093. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1276093,
title = {Materials Data on In5AgSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {AgIn5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Ag–Se bond lengths are 2.68 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form corner-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two equivalent In3+ atoms.},
doi = {10.17188/1276093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}