Materials Data on MgTi3 by Materials Project

Abstract

MgTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with six equivalent MgTi12 cuboctahedra, corners with twelve equivalent TiMg4Ti8 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgTi12 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.96 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgTi12 cuboctahedra, corners with fourteen equivalent TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–2.98 Å. In the second Ti site, Ti is bonded to four equivalent Mg and eight equivalent Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with four equivalent MgTi12 cuboctahedra, corners with fourteen TiMg4Ti8 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra.