Materials Data on Mg29Pd4 by Materials Project

Abstract

Mg29Pd4 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 Pd atom. Both Mg–Mg bond lengths are 3.21 Å. The Mg–Pd bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to one Pd atom. The Mg–Pd bond length is 2.94 Å. In the fifth Mg site, Mg is bonded in a tetrahedral geometry to four equivalent Mg atoms. All Mg–Mg bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.74 Å) and one longer (2.97 Å) Mg–Pd bond lengths. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to two Pd atoms. There are one shorter (2.80 Å) and one longer (2.99 Å) Mg–Pd bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. All Mg–Mg bond lengths are 2.96 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Pd atom. The Mg–Pd bond length is 2.88 Å. In the tenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.86 Å. In the eleventh Mg site, Mg is bonded in a bent 150 degrees geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.73 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Pd site, Pd is bonded to twelve Mg atoms to form corner-sharing PdMg12 cuboctahedra. In the third Pd site, Pd is bonded to twelve Mg atoms to form a mixture of face and corner-sharing PdMg12 cuboctahedra.