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LiMnIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMnIr2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ir atoms. Both Li–Ir bond lengths are 2.67 Å. Mn is bonded in a linear geometry to two equivalent Ir atoms. Both Mn–Ir bond lengths are 2.05 Å. Ir is bonded in a linear geometry to one Li and one Mn atom.
LiMnIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Li–Ir bond lengths are 2.55 Å. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.55 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms.