Materials Data on MgTi2 by Materials Project

Abstract

MgTi2 is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with eighteen TiMg6Ti6 cuboctahedra, faces with ten equivalent MgMg4Ti8 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.07–3.21 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with seven equivalent MgMg4Ti8 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with six equivalent MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.77–2.91 Å. In the second Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven equivalent MgMg4Ti8 cuboctahedra, faces with four equivalent MgMg4Ti8 cuboctahedra, and faces with sixteen TiMg6Ti6 cuboctahedra. There are two shorter (2.91 Å) and four longer (2.94 Å) Ti–Ti bond lengths.