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Li2InPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2InPb ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one In and one Pb atom. The Li–In bond length is 2.94 Å. The Li–Pb bond length is 2.80 Å. In is bonded in a linear geometry to two equivalent Li atoms. Pb is bonded in a linear geometry to two equivalent Li atoms.
Li2InPb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pb atoms to form distorted corner-sharing LiPb4 tetrahedra. All Li–Pb bond lengths are 3.12 Å. In the second Li site, Li is bonded to four equivalent In atoms to form distorted corner-sharing LiIn4 tetrahedra. All Li–In bond lengths are 3.12 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All In–Pb bond lengths are 3.12 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms.
Li2InPb 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 four equivalent In and four equivalent Pb atoms. All Li–In bond lengths are 3.00 Å. All Li–Pb bond lengths are 3.00 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Li atoms.