Materials Data on MgTi2O5 by Materials Project

Abstract

MgTi2O5 crystallizes in the orthorhombic Cmcm 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 2.02–2.22 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four equivalent OMgTi3 trigonal pyramids.