Materials Data on MgTiO2 by Materials Project

Abstract

MgTiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.82–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Ti2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing OMg3Ti2 trigonal bipyramids.