Materials Data on MgTi by Materials Project

Abstract

MgTi crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg4Ti8 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with six equivalent TiMg4Ti8 cuboctahedra, and faces with eight MgMg4Ti8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.06 Å. There are a spread of Mg–Ti bond distances ranging from 3.01–3.12 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 two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg4Ti8 cuboctahedra, edges with four equivalent TiMg4Ti8 cuboctahedra, edges with eleven MgMg4Ti8 cuboctahedra, faces with three equivalent TiMg4Ti8 cuboctahedra, and faces with nine MgMg4Ti8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.20 Å. In the third Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg4Ti8 cuboctahedra, edges with seven equivalent TiMg4Ti8 cuboctahedra, edges with eight MgMg4Ti8 cuboctahedra, a faceface with one TiMg4Ti8 cuboctahedra, and faces with eleven MgMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.07–3.34 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg4Ti8 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with four equivalent TiMg4Ti8 cuboctahedra, and faces with ten MgMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.72–2.88 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms. The Ti–Ti bond length is 2.73 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms.