Materials Data on MgTi14O25 by Materials Project

Abstract

MgTi14O25 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. There are fourteen inequivalent Ti+3.43+ sites. In the first Ti+3.43+ site, Ti+3.43+ 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 1.92–2.17 Å. In the second Ti+3.43+ site, Ti+3.43+ 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 32–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.21 Å. In the third Ti+3.43+ site, Ti+3.43+ 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the fourth Ti+3.43+ site, Ti+3.43+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fifth Ti+3.43+ site, Ti+3.43+ 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 20–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.21 Å. In the sixth Ti+3.43+ site, Ti+3.43+ 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.23 Å. In the seventh Ti+3.43+ site, Ti+3.43+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ti–O bond distances ranging from 1.85–2.23 Å. In the eighth Ti+3.43+ site, Ti+3.43+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.18 Å. In the ninth Ti+3.43+ site, Ti+3.43+ 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 20–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the tenth Ti+3.43+ site, Ti+3.43+ 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 20–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the eleventh Ti+3.43+ site, Ti+3.43+ 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 27–53°. There are a spread of Ti–O bond distances ranging from 1.90–2.21 Å. In the twelfth Ti+3.43+ site, Ti+3.43+ 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 five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the thirteenth Ti+3.43+ site, Ti+3.43+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. In the fourteenth Ti+3.43+ site, Ti+3.43+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.43+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the eighth O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.43+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with three OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the twenty-first O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Ti+3.43+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.43+ atoms.