Materials Data on Mg5Ti13O30 by Materials Project

Abstract

Mg5Ti13O30 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. There are seven inequivalent Ti+3.85+ sites. In the first Ti+3.85+ site, Ti+3.85+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti+3.85+ site, Ti+3.85+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.19 Å. In the third Ti+3.85+ site, Ti+3.85+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fourth Ti+3.85+ site, Ti+3.85+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the fifth Ti+3.85+ site, Ti+3.85+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the sixth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the seventh Ti+3.85+ site, Ti+3.85+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.85+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.85+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.85+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.85+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ti2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti+3.85+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti+3.85+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti+3.85+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.85+ atoms. In the twelfth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.85+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.85+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti+3.85+ atoms.