Materials Data on MgIn2 by Materials Project

Abstract

MgIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten In atoms to form distorted MgMg2In10 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with eight equivalent MgMg2In10 cuboctahedra, edges with ten InMg4In8 cuboctahedra, faces with six equivalent MgMg2In10 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–In bond distances ranging from 3.21–3.39 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with three equivalent MgMg2In10 cuboctahedra, edges with fifteen InMg4In8 cuboctahedra, faces with eight equivalent MgMg2In10 cuboctahedra, and faces with twelve InMg4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.23–3.35 Å. In the second In site, In is bonded to six equivalent Mg and six In atoms to form distorted InMg6In6 cuboctahedra that share corners with six equivalent MgMg2In10 cuboctahedra, corners with twelve InMg4In8 cuboctahedra, edges with seven equivalent MgMg2In10 cuboctahedra, edges with eleven equivalent InMg4In8 cuboctahedra, faces with six equivalent MgMg2In10 cuboctahedra, and faces with fourteen InMg4In8 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.34 Å) In–In bond lengths.