Materials Data on MgTi23O40 by Materials Project
MgTi23O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. There are twenty-three inequivalent Ti+3.39+ sites. In the first Ti+3.39+ site, Ti+3.39+ 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 1.92–2.22 Å. In the second Ti+3.39+ site, Ti+3.39+ 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 20–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the third Ti+3.39+ site, Ti+3.39+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fourth Ti+3.39+ site, Ti+3.39+ 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 23–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fifth Ti+3.39+ site, Ti+3.39+ 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 26–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.16 Å. In the sixth Ti+3.39+ site, Ti+3.39+ 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 31–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.21 Å. In the seventh Ti+3.39+ site, Ti+3.39+ 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 27–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the eighth Ti+3.39+ site, Ti+3.39+ 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 23–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.24 Å. In the ninth Ti+3.39+ site, Ti+3.39+ 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 31–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.20 Å. In the tenth Ti+3.39+ site, Ti+3.39+ 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 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the eleventh Ti+3.39+ site, Ti+3.39+ 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 21–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the twelfth Ti+3.39+ site, Ti+3.39+ 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 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the thirteenth Ti+3.39+ site, Ti+3.39+ 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 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. In the fourteenth Ti+3.39+ site, Ti+3.39+ 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 20–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the fifteenth Ti+3.39+ site, Ti+3.39+ 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 20–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. In the sixteenth Ti+3.39+ site, Ti+3.39+ 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 25–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. In the seventeenth Ti+3.39+ site, Ti+3.39+ 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 24–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the eighteenth Ti+3.39+ site, Ti+3.39+ 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 24–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. In the nineteenth Ti+3.39+ site, Ti+3.39+ 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 26–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.21 Å. In the twentieth Ti+3.39+ site, Ti+3.39+ 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 20–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the twenty-first Ti+3.39+ site, Ti+3.39+ 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 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the twenty-second Ti+3.39+ site, Ti+3.39+ 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 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the twenty-third Ti+3.39+ site, Ti+3.39+ 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 20–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.39+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.39+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.39+ atoms. In the twenty-second O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the thirty-seventh O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-eighth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-ninth O