Materials Data on MgTi2O4 by Materials Project

Abstract

MgTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.62 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ti3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids.