Materials Data on MgTiO2 by Materials Project

Abstract

MgTiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. 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 1.96–2.00 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 2.02–2.26 Å. In the second Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ti2+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four equivalent OMg2Ti3 square pyramids, corners with four equivalent OMg3Ti2 trigonal bipyramids, corners with two equivalent OMgTi3 trigonal pyramids, and an edgeedge with one OMg3Ti2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Ti2+ atoms to form OMg2Ti3 square pyramids that share corners with four equivalent OMgTi3 trigonal pyramids, edges with two equivalent OMg2Ti3 square pyramids, and edges with two equivalent OMg3Ti2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form distorted OMg3Ti2 trigonal bipyramids that share corners with four equivalent OMgTi3 trigonal pyramids, edges with two equivalent OMg2Ti3 square pyramids, edges with two equivalent OMg3Ti2 trigonal bipyramids, and an edgeedge with one OMgTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Ti2+ atoms.