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LiIrGe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiIrGe2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ge atoms. Both Li–Ge bond lengths are 2.60 Å. Ir is bonded in a linear geometry to two equivalent Ge atoms. Both Ir–Ge bond lengths are 2.31 Å. Ge is bonded in a linear geometry to one Li and one Ir atom.
LiIrGe2 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 Ir and eight equivalent Ge atoms. All Li–Ir bond lengths are 3.08 Å. All Li–Ge bond lengths are 2.67 Å. Ir is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Ge atoms. All Ir–Ge bond lengths are 2.67 Å. Ge is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms.