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LiCu2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCu2In ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Cu atoms. Both Li–Cu bond lengths are 2.54 Å. Cu is bonded in a linear geometry to one Li and one In atom. The Cu–In bond length is 2.59 Å. In is bonded in a linear geometry to two equivalent Cu atoms.
LiCuIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCuIn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent In atoms. Both Li–In bond lengths are 2.78 Å. Cu is bonded in a linear geometry to two equivalent In atoms. Both Cu–In bond lengths are 2.53 Å. In is bonded in a linear geometry to one Li and one Cu atom.