Materials Data on Mg2Ti by Materials Project

Abstract

Mg2Ti is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg9Ti3 cuboctahedra, faces with seven equivalent TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg9Ti3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. There are one shorter (3.19 Å) and two longer (3.20 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with five equivalent TiMg8Ti4 cuboctahedra, edges with thirteen MgMg9Ti3 cuboctahedra, faces with eight equivalent TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. There are two shorter (2.96 Å) and one longer (2.98 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.03–3.19 Å. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg8Ti4 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with five equivalent TiMg8Ti4 cuboctahedra, and faces with fifteen MgMg7Ti5 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.96 Å) Ti–Ti bond lengths.