Materials Data on Mg2Ti2O5 by Materials Project

Abstract

Mg2Ti2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.67 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Ti3+ atoms to form corner-sharing OMg2Ti2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti3+ atoms to form corner-sharing OMg2Ti2 tetrahedra.