U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnGa(CuSe2)2 by Materials Project
Abstract
MnGa(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Mn–Se bond lengths are 2.47 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Mn2+, two Cu+1.50+, and one Ga3+ atom to form corner-sharing SeMnGaCu2 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1221609
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-Ga-Mn-Se; MnGa(CuSe2)2; crystal structure
- OSTI Identifier:
- 1712067
- DOI:
- https://doi.org/10.17188/1712067
Citation Formats
Materials Data on MnGa(CuSe2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1712067.
Materials Data on MnGa(CuSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1712067
2020.
"Materials Data on MnGa(CuSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1712067. https://www.osti.gov/servlets/purl/1712067. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1712067,
title = {Materials Data on MnGa(CuSe2)2 by Materials Project},
abstractNote = {MnGa(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Mn–Se bond lengths are 2.47 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Mn2+, two Cu+1.50+, and one Ga3+ atom to form corner-sharing SeMnGaCu2 tetrahedra.},
doi = {10.17188/1712067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 04:00:00 UTC 2020},
month = {Sat May 02 04:00:00 UTC 2020}
}