Materials Data on MgTi by Materials Project

Abstract

MgTi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.18 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. All Mg–Ti bond lengths are 3.08 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.89 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are two shorter (2.74 Å) and two longer (3.40 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg6Ti6 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with eight TiMg6Ti6 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra.