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Title: Materials Data on In2CuAgSe4 by Materials Project

Abstract

AgCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Ag–Se bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. Se2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form corner-sharing SeIn2CuAg tetrahedra.

Publication Date:
Other Number(s):
mp-1223913
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; In2CuAgSe4; Ag-Cu-In-Se
OSTI Identifier:
1729093
DOI:
https://doi.org/10.17188/1729093

Citation Formats

The Materials Project. Materials Data on In2CuAgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729093.
The Materials Project. Materials Data on In2CuAgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1729093
The Materials Project. 2020. "Materials Data on In2CuAgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1729093. https://www.osti.gov/servlets/purl/1729093. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729093,
title = {Materials Data on In2CuAgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Ag–Se bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. Se2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form corner-sharing SeIn2CuAg tetrahedra.},
doi = {10.17188/1729093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}