Materials Data on MgTi11O20 by Materials Project

Abstract

MgTi11O20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.22 Å. In the third Ti+3.45+ site, Ti+3.45+ 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 21–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the sixth Ti+3.45+ site, Ti+3.45+ 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 21–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.45+ atoms.