Li2MgIr crystallizes in the cubic P-43m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. In the second Li site, Li(2) is bonded to four equivalent Li(3) and four equivalent Ir(1) atoms to form distorted edge-sharing LiLi4Ir4 tetrahedra. In the third Li site, Li(3) is bonded in a 14-coordinate geometry to one Li(1), three equivalent Li(2), one Mg(1), three equivalent Mg(2), and six equivalent Ir(1) atoms. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. Ir(1) is bonded in a distorted body-centered cubic geometry to one Li(1), three equivalent Li(2), six equivalent Li(3), one Mg(1), and three equivalent Mg(2) atoms.
Li2MgIr crystallizes in the cubic P-43m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. All Li(1)-Li(3) bond lengths are 2.46 Å. All Li(1)-Ir(1) bond lengths are 2.66 Å. In the second Li site, Li(2) is bonded to four equivalent Li(3) and four equivalent Ir(1) atoms to form distorted edge-sharing LiLi4Ir4 tetrahedra. All Li(2)-Li(3) bond lengths are 2.62 Å. All Li(2)-Ir(1) bond lengths are 2.68 Å. In the third Li site, Li(3) is bonded in a 14-coordinate geometry to one Li(1), three equivalent Li(2), one Mg(1), three equivalent Mg(2), and six equivalent Ir(1) atoms. The Li(3)-Mg(1) bond length is 2.92 Å. All Li(3)-Mg(2) bond lengths are 2.78 Å. There are three shorter (2.96 Å) and three longer (3.26 Å) Li(3)-Ir(1) bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. All Mg(1)-Ir(1) bond lengths are 2.72 Å. In the second Mg site, Mg(2) is bonded in a distorted body-centered cubic geometry to four equivalent Li(3) and four equivalent Ir(1) atoms. All Mg(2)-Ir(1) bond lengths are 2.70 Å. Ir(1) is bonded in a distorted body-centered cubic geometry to one Li(1), three equivalent Li(2), six equivalent Li(3), one Mg(1), and three equivalent Mg(2) atoms.