Materials Data on MgIn5 by Materials Project

Abstract

MgIn5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve In atoms to form MgIn12 cuboctahedra that share corners with eighteen equivalent InMg3In9 cuboctahedra, edges with six equivalent MgIn12 cuboctahedra, faces with two equivalent MgIn12 cuboctahedra, and faces with six equivalent InMg3In9 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.48 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to three equivalent Mg and nine In atoms to form distorted InMg3In9 cuboctahedra that share corners with nine equivalent MgIn12 cuboctahedra, corners with nine equivalent InMg3In9 cuboctahedra, edges with six equivalent InMg3In9 cuboctahedra, faces with three equivalent MgIn12 cuboctahedra, and faces with five equivalent InMg3In9 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent In atoms.