Materials Data on MgTi by Materials Project

Abstract

MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two 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 eight MgMg5Ti7 cuboctahedra, corners with ten TiMg7Ti5 cuboctahedra, edges with eight TiMg6Ti6 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 2.97–3.11 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.37 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six MgMg5Ti7 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Ti bond distances ranging from 3.07–3.21 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with sixteen MgMg5Ti7 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.93 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with eight TiMg7Ti5 cuboctahedra, corners with ten MgMg5Ti7 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with nine TiMg6Ti6 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.58–3.16 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with eight equivalent MgMg6Ti6 cuboctahedra, corners with ten TiMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra.