Materials Data on MgTi2O4 by Materials Project

Abstract

MgTi2O4 is Spinel structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.97 Å) and two longer (1.98 Å) Mg–O bond length. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three equivalent Ti3+ atoms.