Materials Data on Zn2GaCuSe4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1687603· OSTI ID:1687603

CuZn2GaSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Cu1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing SeZn2GaCu tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1687603
• Report Number(s): mp-1215542
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ga-Se-Zn
Zn2GaCuSe4
crystal structure