Materials Data on Mg3Ti4 by Materials Project

Abstract

Mg3Ti4 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg3Ti9 cuboctahedra, faces with ten equivalent MgMg6Ti6 cuboctahedra, and faces with ten TiMg3Ti9 cuboctahedra. There are four shorter (2.98 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.94–3.10 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine equivalent Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with nine equivalent MgMg6Ti6 cuboctahedra, edges with nine TiMg3Ti9 cuboctahedra, faces with nine equivalent MgMg6Ti6 cuboctahedra, and faces with eleven TiMg3Ti9 cuboctahedra. There are six shorter (2.90 Å) and three longer (3.10 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to five equivalent Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine TiMg3Ti9 cuboctahedra, edges with seven TiMg3Ti9 cuboctahedra, edges with eleven equivalent MgMg6Ti6 cuboctahedra, faces with seven equivalent MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.98 Å) Ti–Ti bond lengths.