Materials Data on Mg2Ti by Materials Project

Abstract

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with seven equivalent TiMg10Ti2 cuboctahedra, edges with eleven equivalent MgMg8Ti4 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.11 Å. There are two shorter (3.03 Å) and four longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with three equivalent TiMg10Ti2 cuboctahedra, edges with fifteen MgMg6Ti6 cuboctahedra, faces with eight equivalent TiMg10Ti2 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are two shorter (3.00 Å) and four longer (3.08 Å) Mg–Mg bond lengths. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg–Ti bond lengths. Ti is bonded to ten Mg and two equivalent Ti atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent TiMg10Ti2 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with eight equivalent TiMg10Ti2 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with six equivalent TiMg10Ti2 cuboctahedra, and faces with fourteen MgMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å.