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Zn3Se is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Zn–Se bond lengths. Se is bonded to twelve equivalent Zn atoms to form a mixture of face and corner-sharing SeZn12 cuboctahedra.
Zn3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Zn–Se bond lengths are 2.93 Å. Se is bonded to twelve equivalent Zn atoms to form a mixture of face and corner-sharing SeZn12 cuboctahedra.