Materials Data on Mg5Ti by Materials Project

Abstract

Mg5Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with six equivalent TiMg6Ti6 cuboctahedra, and faces with fourteen MgMg9Ti3 cuboctahedra. There are six shorter (3.10 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg9Ti3 cuboctahedra, a faceface with one TiMg6Ti6 cuboctahedra, and faces with nineteen MgMg9Ti3 cuboctahedra. There are six shorter (3.10 Å) and three longer (3.14 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg9Ti3 cuboctahedra. There are six shorter (3.10 Å) and three longer (3.14 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg9Ti3 cuboctahedra, a faceface with one TiMg6Ti6 cuboctahedra, and faces with nineteen MgMg9Ti3 cuboctahedra. There are six shorter (3.10 Å) and three longer (3.18 Å) Mg–Mg bond lengths. Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve equivalent MgMg9Ti3 cuboctahedra, faces with six equivalent TiMg6Ti6 cuboctahedra, and faces with fourteen MgMg9Ti3 cuboctahedra. All Ti–Ti bond lengths are 3.10 Å.