Materials Data on Mg5In by Materials Project

Abstract

Mg5In crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg10In2 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. Both Mg–In bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with nine equivalent MgMg9In3 cuboctahedra, corners with nine equivalent InMg12 cuboctahedra, edges with eighteen MgMg10In2 cuboctahedra, faces with three equivalent InMg12 cuboctahedra, and faces with seventeen MgMg10In2 cuboctahedra. There are two shorter (3.18 Å) and three longer (3.20 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent In atoms to form distorted MgMg10In2 cuboctahedra that share corners with eighteen equivalent MgMg10In2 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with fourteen MgMg9In3 cuboctahedra, faces with four equivalent InMg12 cuboctahedra, and faces with sixteen MgMg10In2 cuboctahedra. Both Mg–In bond lengths are 3.19 Å. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with eighteen equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg12 cuboctahedra, edges with twelve MgMg10In2 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with eighteen MgMg10In2 cuboctahedra.