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Title: Materials Data on TaIn(CuSe2)2 by Materials Project

Abstract

TaIn(CuSe2)2 is beta beryllia-derived structured and crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ta–Se bond lengths are 2.46 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. In1+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.89 Å. Se2- is bonded to one Ta5+, two Cu1+, and one In1+ atom to form distorted corner-sharing SeTaInCu2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1208694
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; TaIn(CuSe2)2; Cu-In-Se-Ta
OSTI Identifier:
1698958
DOI:
https://doi.org/10.17188/1698958

Citation Formats

The Materials Project. Materials Data on TaIn(CuSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698958.
The Materials Project. Materials Data on TaIn(CuSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1698958
The Materials Project. 2020. "Materials Data on TaIn(CuSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1698958. https://www.osti.gov/servlets/purl/1698958. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1698958,
title = {Materials Data on TaIn(CuSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TaIn(CuSe2)2 is beta beryllia-derived structured and crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ta–Se bond lengths are 2.46 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. In1+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent TaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.89 Å. Se2- is bonded to one Ta5+, two Cu1+, and one In1+ atom to form distorted corner-sharing SeTaInCu2 tetrahedra.},
doi = {10.17188/1698958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}