Materials Data on MgTi by Materials Project

Abstract

MgTi is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with seven MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. There are three shorter (3.11 Å) and three longer (3.14 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent TiMg3Ti9 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with eight TiMg3Ti9 cuboctahedra, and faces with twelve MgMg9Ti3 cuboctahedra. There are six shorter (2.99 Å) and three longer (3.19 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with seven TiMg3Ti9 cuboctahedra, and faces with thirteen MgMg6Ti6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Ti bond lengths are 3.06 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with seven MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are three shorter (2.78 Å) and six longer (2.99 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent MgMg9Ti3 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg3Ti9 cuboctahedra. All Ti–Ti bond lengths are 2.99 Å. In the third Ti site, Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with seven TiMg3Ti9 cuboctahedra, and faces with thirteen MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.99 Å.