Materials Data on Zn2InCuSe4 by Materials Project
CuZn2InSe4 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 InSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 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 InSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All In–Se bond lengths are 2.63 Å. Se2- is bonded to one Cu1+, two equivalent Zn2+, and one In3+ atom to form corner-sharing SeZn2InCu tetrahedra.