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LiAgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAgZn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.63 Å. Ag is bonded in a linear geometry to two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.60 Å. Zn is bonded in a linear geometry to one Li and one Ag atom.
LiAgZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Zn atoms. All Li–Ag bond lengths are 3.14 Å. All Li–Zn bond lengths are 2.72 Å. Ag is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Zn atoms. All Ag–Zn bond lengths are 2.72 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.