Materials Data on MgTi by Materials Project

Abstract

MgTi is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Ti atoms to form MgMg5Ti7 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.12 Å. There are a spread of Mg–Ti bond distances ranging from 3.01–3.05 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with six MgMg5Ti7 cuboctahedra, edges with twelve TiMg5Ti7 cuboctahedra, faces with nine TiMg5Ti7 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.12 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.18 Å. In the third Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with five MgMg5Ti7 cuboctahedra, edges with thirteen TiMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Ti bond distances ranging from 2.97–3.13 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with five TiMg6Ti6 cuboctahedra, edges with thirteen MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–3.34 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 six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with six TiMg5Ti7 cuboctahedra, edges with twelve MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg5Ti7 cuboctahedra. There are one shorter (2.75 Å) and two longer (2.97 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with seven TiMg5Ti7 cuboctahedra, edges with eleven MgMg5Ti7 cuboctahedra, faces with nine TiMg5Ti7 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.97 Å.