Materials Data on Mg11Ti25O60 by Materials Project

Abstract

Mg11Ti25O60 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the eleventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are twenty-five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.13 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the sixth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the seventh Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the twenty-fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are sixty inequivalent O sites. In the first O site, O is bonded to two Mg and two Ti atoms to form a mixture of distorted edge and corner-sharing OMg2Ti2 trigonal pyramids. In the second O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the third O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the fourth O site, O is bonded to four Ti atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O is bonded to one Mg and three Ti atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the sixth O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the seventh O site, O is bonded to four Ti atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the eighth O site, O is bonded to one Mg and three Ti atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the ninth O site, O is bonded to one Mg and three Ti atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Ti atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Mg and two Ti atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Ti atoms.