Materials Data on MgTi by Materials Project

Abstract

MgTi crystallizes in the orthorhombic Pmc2_1 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 distorted MgMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with eight TiMg9Ti3 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 2.96–3.14 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with five equivalent TiMg6Ti6 cuboctahedra, corners with thirteen MgMg5Ti7 cuboctahedra, edges with six MgMg7Ti5 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with nine TiMg6Ti6 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.99–3.28 Å. In the third Mg site, Mg is bonded to four Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with eighteen TiMg9Ti3 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with fourteen MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.99–3.16 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg5Ti7 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with eight MgMg5Ti7 cuboctahedra, and faces with twelve TiMg6Ti6 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.86–3.01 Å. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are two shorter (2.93 Å) and one longer (3.24 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to nine Mg and three Ti atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with nine equivalent MgMg4Ti8 cuboctahedra, corners with nine TiMg9Ti3 cuboctahedra, edges with six MgMg5Ti7 cuboctahedra, edges with twelve TiMg6Ti6 cuboctahedra, faces with seven TiMg6Ti6 cuboctahedra, and faces with thirteen MgMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.