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LiCuCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCuCd2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Cd atoms. Both Li–Cd bond lengths are 2.81 Å. Cu is bonded in a linear geometry to two equivalent Cd atoms. Both Cu–Cd bond lengths are 2.56 Å. Cd is bonded in a linear geometry to one Li and one Cu atom.
LiCuCd2 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 six equivalent Cu and eight equivalent Cd atoms. All Li–Cu bond lengths are 3.24 Å. All Li–Cd bond lengths are 2.80 Å. Cu is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Cd atoms. All Cu–Cd bond lengths are 2.80 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cu atoms.