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LiTi2Ir crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiTi2Ir ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ti atoms. Both Li–Ti bond lengths are 3.08 Å. Ti is bonded in a linear geometry to one Li and one Ir atom. The Ti–Ir bond length is 2.21 Å. Ir is bonded in a linear geometry to two equivalent Ti atoms.
LiTi2Ir 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 eight equivalent Ti and six equivalent Ir atoms. All Li–Ti bond lengths are 2.69 Å. All Li–Ir bond lengths are 3.11 Å. Ti is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Ti–Ir bond lengths are 2.69 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Ti atoms.