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LiMg2Ir crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMg2Ir ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Mg atoms. Both Li–Mg bond lengths are 2.92 Å. Mg is bonded in a linear geometry to one Li and one Ir atom. The Mg–Ir bond length is 2.52 Å. Ir is bonded in a linear geometry to two equivalent Mg atoms.
LiMg2Ir 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 Mg and six equivalent Ir atoms. All Li–Mg bond lengths are 2.76 Å. All Li–Ir bond lengths are 3.19 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Mg–Ir bond lengths are 2.76 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Mg atoms.
LiMgIr crystallizes in the cubic P-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 Ir atoms to form LiIr4 tetrahedra that share corners with sixteen MgIr4 tetrahedra and edges with six equivalent LiIr4 tetrahedra. All Li–Ir bond lengths are 2.57 Å. In the second Li site, Li is bonded to four equivalent Ir atoms to form distorted LiIr4 tetrahedra that share corners with eight equivalent LiIr4 tetrahedra, corners with eight MgIr4 tetrahedra, edges with two equivalent LiIr4 tetrahedra, and edges with four equivalent MgIr4 tetrahedra. All Li–Ir bond lengths are 2.61 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Ir atoms to form MgIr4 tetrahedra that share corners with sixteen LiIr4 tetrahedra and edges with six equivalent MgIr4 tetrahedra. All Mg–Ir bond lengths are 2.68 Å. In the second Mg site, Mg is bonded to four equivalent Ir atoms to form distorted MgIr4 tetrahedra that share corners with eight LiIr4 tetrahedra, corners with eight equivalent MgIr4 tetrahedra, edges with two equivalent MgIr4 tetrahedra, and edges with four equivalent LiIr4 tetrahedra. All Mg–Ir bond lengths are 2.65 Å. Ir is bonded in a body-centered cubic geometry to four Li and four Mg atoms.