Materials Data on Mg44Ir7 by Materials Project

Ir7Mg44 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. Both Mg–Mg bond lengths are 3.09 Å. There are one shorter (2.66 Å) and one longer (2.91 Å) Mg–Ir bond lengths. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Ir atom. There are two shorter (3.05 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ir bond length is 2.82 Å. In the third Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.81 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Mg bond lengths are 3.03 Å. All Mg–Ir bond lengths are 2.86 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are three shorter (3.33 Å) and three longer (3.51 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to twelve Mg and two equivalent Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.47 Å. Both Mg–Ir bond lengths are 3.14 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.86 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.07 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Mg and three equivalent Ir atoms. All Mg–Ir bond lengths are 2.69 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Ir atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Mg atoms to form a mixture of face and corner-sharing IrMg12 cuboctahedra. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.