Materials Data on Mg29Ir4 by Materials Project

Abstract

Mg29Ir4 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 distorted single-bond geometry to two equivalent Mg and one Ir atom. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Ir bond length is 2.82 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.69 Å) and one longer (2.89 Å) Mg–Ir bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Ir atom. The Mg–Mg bond length is 2.97 Å. The Mg–Ir bond length is 2.77 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Mg–Ir bond lengths are 2.83 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to one Ir atom. The Mg–Ir bond length is 2.89 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. The Mg–Mg bond length is 2.96 Å. In the ninth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two Ir atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) Mg–Ir bond lengths. In the eleventh Mg site, Mg is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Mg–Ir bond lengths are 2.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Mg atoms to form a mixture of corner and face-sharing IrMg12 cuboctahedra. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Ir site, Ir is bonded to twelve Mg atoms to form corner-sharing IrMg12 cuboctahedra.