Materials Data on Mg3In by Materials Project

Abstract

Mg3In crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with twelve equivalent MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with twelve MgMg9In3 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.32 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with six equivalent InMg6 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with eighteen MgMg9In3 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with seventeen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with sixteen MgMg9In3 cuboctahedra, and faces with fifteen MgMg9In3 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.32 Å) Mg–Mg bond lengths. All Mg–In bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to sixteen Mg atoms to form MgMg16 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with sixteen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with eighteen MgMg9In3 cuboctahedra, and faces with thirty-four MgMg9In3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–6.63 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent In atoms to form distorted MgMg9In3 cuboctahedra that share corners with six equivalent InMg6 cuboctahedra, corners with seventeen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, edges with sixteen MgMg9In3 cuboctahedra, and faces with fifteen MgMg9In3 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. All Mg–In bond lengths are 3.15 Å. In is bonded to six equivalent Mg atoms to form distorted InMg6 cuboctahedra that share corners with eighteen MgMg9In3 cuboctahedra, edges with six equivalent InMg6 cuboctahedra, and edges with eighteen MgMg9In3 cuboctahedra.