Materials Data on MgTi by Materials Project

Abstract

MgTi is beta-derived structured and 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 seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with eight MgMg7Ti5 cuboctahedra, edges with ten TiMg5Ti7 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.08 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.24 Å. In the second Mg site, Mg is bonded to three Mg and nine Ti atoms to form distorted MgMg3Ti9 cuboctahedra that share corners with nine MgMg7Ti5 cuboctahedra, corners with nine equivalent TiMg8Ti4 cuboctahedra, edges with six TiMg5Ti7 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with seven MgMg7Ti5 cuboctahedra, and faces with thirteen TiMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ti bond distances ranging from 2.93–2.99 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 four equivalent MgMg6Ti6 cuboctahedra, corners with fourteen TiMg7Ti5 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg7Ti5 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg7Ti5 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Ti bond distances ranging from 2.99–3.29 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with eighteen MgMg7Ti5 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg7Ti5 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. There are two shorter (2.90 Å) and two longer (3.01 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with five equivalent MgMg6Ti6 cuboctahedra, corners with thirteen TiMg7Ti5 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with nine MgMg7Ti5 cuboctahedra, and faces with eleven TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.08 Å. In the third Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with eight MgMg3Ti9 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg7Ti5 cuboctahedra.