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Title: Materials Data on In2CuAg(TeSe)2 by Materials Project

Abstract

AgCuIn2(TeSe)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight InTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.79 Å. Both Ag–Se bond lengths are 2.68 Å. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight InTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.60 Å. Both Cu–Se bond lengths are 2.46 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.82 Å. Both In–Se bond lengths are 2.68 Å. In the second In3+ site, In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalentmore » CuTe2Se2 tetrahedra, and corners with four equivalent InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.83 Å. Both In–Se bond lengths are 2.70 Å. Te2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form TeIn2CuAg tetrahedra that share corners with four equivalent TeIn2CuAg tetrahedra and corners with eight equivalent SeIn2CuAg tetrahedra. Se2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form SeIn2CuAg tetrahedra that share corners with four equivalent SeIn2CuAg tetrahedra and corners with eight equivalent TeIn2CuAg tetrahedra.« less

Publication Date:
Other Number(s):
mp-1224053
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; In2CuAg(TeSe)2; Ag-Cu-In-Se-Te
OSTI Identifier:
1722384
DOI:
https://doi.org/10.17188/1722384

Citation Formats

The Materials Project. Materials Data on In2CuAg(TeSe)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722384.
The Materials Project. Materials Data on In2CuAg(TeSe)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722384
The Materials Project. 2019. "Materials Data on In2CuAg(TeSe)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722384. https://www.osti.gov/servlets/purl/1722384. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1722384,
title = {Materials Data on In2CuAg(TeSe)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCuIn2(TeSe)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight InTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.79 Å. Both Ag–Se bond lengths are 2.68 Å. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight InTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.60 Å. Both Cu–Se bond lengths are 2.46 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.82 Å. Both In–Se bond lengths are 2.68 Å. In the second In3+ site, In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent CuTe2Se2 tetrahedra, and corners with four equivalent InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.83 Å. Both In–Se bond lengths are 2.70 Å. Te2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form TeIn2CuAg tetrahedra that share corners with four equivalent TeIn2CuAg tetrahedra and corners with eight equivalent SeIn2CuAg tetrahedra. Se2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form SeIn2CuAg tetrahedra that share corners with four equivalent SeIn2CuAg tetrahedra and corners with eight equivalent TeIn2CuAg tetrahedra.},
doi = {10.17188/1722384},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}