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 seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with five MgMg7Ti5 cuboctahedra, edges with thirteen TiMg5Ti7 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.14 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.32 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg5Ti7 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.14–3.26 Å. 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 TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg5Ti7 cuboctahedra, faces with eight MgMg7Ti5 cuboctahedra, and faces with twelve TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Ti bond distances ranging from 2.95–3.01 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with five TiMg6Ti6 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–2.98 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg7Ti5 cuboctahedra, corners with twelve TiMg5Ti7 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg5Ti7 cuboctahedra, faces with eight TiMg5Ti7 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.97 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to five Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent TiMg5Ti7 cuboctahedra, corners with twelve MgMg7Ti5 cuboctahedra, edges with eight TiMg5Ti7 cuboctahedra, edges with ten MgMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.97 Å.