Materials Data on MgTi by Materials Project

Abstract

MgTi is beta-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, 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 TiMg7Ti5 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg5Ti7 cuboctahedra, faces with eight equivalent MgMg5Ti7 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are two shorter (2.94 Å) and two longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.01–3.08 Å. In the second Mg site, Mg is bonded to five Mg and seven Ti atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg5Ti7 cuboctahedra, edges with eight TiMg7Ti5 cuboctahedra, edges with ten MgMg4Ti8 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are one shorter (3.01 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.94–3.09 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.12 Å. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. There are a spread of Ti–Mg bond distances ranging from 2.94–3.09 Å. There are a spread of Ti–Ti bond distances ranging from 2.88–3.01 Å. In the third Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg5Ti7 cuboctahedra, edges with four equivalent MgMg4Ti8 cuboctahedra, edges with fourteen TiMg7Ti5 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. The Ti–Ti bond length is 3.01 Å. In the fourth Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. The Ti–Ti bond length is 3.12 Å.