Materials Data on MgIn5 by Materials Project

Abstract

MgIn5 crystallizes in the monoclinic Pm 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, edges with twelve InIn12 cuboctahedra, faces with four equivalent MgMg2In10 cuboctahedra, and faces with twelve InIn12 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. There are a spread of Mg–In bond distances ranging from 3.33–3.38 Å. There are five inequivalent In sites. In the first In site, In is bonded to twelve In atoms to form InIn12 cuboctahedra that share corners with eighteen InIn12 cuboctahedra, edges with six InMg4In8 cuboctahedra, edges with eight equivalent MgMg2In10 cuboctahedra, faces with two equivalent MgMg2In10 cuboctahedra, and faces with eight InIn12 cuboctahedra. There are a spread of In–In bond distances ranging from 3.30–3.47 Å. In the second In site, In is bonded to four equivalent Mg and eight In atoms to form distorted InMg4In8 cuboctahedra that share corners with eighteen InIn12 cuboctahedra, edges with four equivalent MgMg2In10 cuboctahedra, edges with six InIn12 cuboctahedra, faces with four equivalent MgMg2In10 cuboctahedra, and faces with eight InIn12 cuboctahedra. There are a spread of In–In bond distances ranging from 3.30–3.39 Å. In the third In site, In is bonded to two equivalent Mg and ten In atoms to form distorted InMg2In10 cuboctahedra that share corners with eighteen InIn12 cuboctahedra, edges with six InIn12 cuboctahedra, faces with six equivalent MgMg2In10 cuboctahedra, and faces with eight InIn12 cuboctahedra. There are a spread of In–In bond distances ranging from 3.30–3.36 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and six In atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Mg and six In atoms.