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DOE OSTI2020

Materials Data on MgTi2O5 by Materials Project

MgTi2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. Ti4+ 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 32–48°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti4+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four equivalent OMgTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2O5 by Materials Project

MgTi2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.55 Å. Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.74–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OMg2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2O5 by Materials Project

MgTi2O5 crystallizes in the orthorhombic Cmc2_1 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 MgO6 octahedra, corners with two TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.27 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ 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 three equivalent MgO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the second Ti4+ site, Ti4+ 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 three equivalent MgO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 tetrahedra that share corners with two equivalent OMgTi3 tetrahedra, corners with two OMg2Ti2 trigonal pyramids, and edges with four OMg2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Ti4+ atoms to form distorted OMg2Ti2 trigonal pyramids that share a cornercorner with one OMgTi3 tetrahedra, corners with three OMg2Ti2 trigonal pyramids, edges with two equivalent OMgTi3 tetrahedra, and edges with two equivalent OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share a cornercorner with one OMgTi3 tetrahedra, corners with three OMg2Ti2 trigonal pyramids, edges with two equivalent OMgTi3 tetrahedra, and edges with two equivalent OMg2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗