Materials Data on MgTi by Materials Project

Abstract

MgTi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Amm2 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 five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.13 Å. There are a spread of Mg–Ti bond distances ranging from 3.00–3.33 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg7Ti5 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, edges with twelve TiMg7Ti5 cuboctahedra, faces with nine TiMg7Ti5 cuboctahedra, and faces with eleven MgMg6Ti6 cuboctahedra. There are one shorter (3.02 Å) and two longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.10–3.31 Å. In the third Mg site, Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with eight equivalent MgMg7Ti5 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with four equivalent TiMg7Ti5 cuboctahedra, edges with fourteen MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.93–3.00 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with four equivalent TiMg7Ti5 cuboctahedra, corners with fourteen MgMg7Ti5 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.66–2.95 Å. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine TiMg7Ti5 cuboctahedra, edges with eight TiMg7Ti5 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with nine MgMg6Ti6 cuboctahedra, and faces with eleven TiMg7Ti5 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.67–3.01 Å. In the third Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgMg6Ti6 cuboctahedra, corners with ten equivalent TiMg7Ti5 cuboctahedra, edges with six TiMg7Ti5 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg7Ti5 cuboctahedra.