Materials Data on Mg4Ti3 by Materials Project

Abstract

Mg4Ti3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with seven MgMg7Ti5 cuboctahedra, edges with eleven equivalent TiMg6Ti6 cuboctahedra, faces with seven equivalent TiMg6Ti6 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.32 Å. In the second Mg site, Mg is bonded to nine equivalent Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine equivalent TiMg6Ti6 cuboctahedra, faces with nine equivalent TiMg6Ti6 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. All Mg–Ti bond lengths are 3.27 Å. Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with fourteen MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten equivalent TiMg6Ti6 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.92 Å) Ti–Ti bond lengths.