Materials Data on MgTi2 by Materials Project

Abstract

MgTi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with six equivalent MgMg3Ti9 cuboctahedra, corners with six equivalent TiMg5Ti7 cuboctahedra, edges with four equivalent MgMg3Ti9 cuboctahedra, edges with five equivalent TiMg5Ti7 cuboctahedra, faces with six equivalent MgMg3Ti9 cuboctahedra, and faces with eight equivalent TiMg5Ti7 cuboctahedra. There are one shorter (2.89 Å) and two longer (2.93 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.00–3.18 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five equivalent Mg and seven Ti atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg3Ti9 cuboctahedra, corners with six equivalent TiMg5Ti7 cuboctahedra, edges with five equivalent MgMg3Ti9 cuboctahedra, edges with six equivalent TiMg5Ti7 cuboctahedra, faces with five equivalent TiMg5Ti7 cuboctahedra, and faces with eight equivalent MgMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–2.93 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Mg and seven Ti atoms. There are two shorter (2.80 Å) and two longer (2.93 Å) Ti–Ti bond lengths.