Materials Data on Mg5Ti by Materials Project

Abstract

Mg5Ti crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen equivalent MgMg10Ti2 cuboctahedra, edges with four equivalent TiMg12 cuboctahedra, edges with fourteen MgMg10Ti2 cuboctahedra, faces with four equivalent TiMg12 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. Both Mg–Ti bond lengths are 3.10 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg9Ti3 cuboctahedra, corners with nine equivalent TiMg12 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, and faces with seventeen MgMg10Ti2 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. All Mg–Ti bond lengths are 3.17 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg12 cuboctahedra, edges with twelve equivalent MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra.