U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlGa(CuSe2)2 by Materials Project
Abstract
GaAl(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two Cu1+, one Ga3+, and one Al3+ atom to form corner-sharing SeAlGaCu2 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228950
- 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; AlGa(CuSe2)2; Al-Cu-Ga-Se
- OSTI Identifier:
- 1749125
- DOI:
- https://doi.org/10.17188/1749125
Citation Formats
The Materials Project. Materials Data on AlGa(CuSe2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749125.
The Materials Project. Materials Data on AlGa(CuSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749125
The Materials Project. 2020.
"Materials Data on AlGa(CuSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749125. https://www.osti.gov/servlets/purl/1749125. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749125,
title = {Materials Data on AlGa(CuSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {GaAl(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two Cu1+, one Ga3+, and one Al3+ atom to form corner-sharing SeAlGaCu2 tetrahedra.},
doi = {10.17188/1749125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}