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DOE OSTI2020

Materials Data on MgTi2O4 by Materials Project

MgTi2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Mg–O bond lengths are 1.97 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.07 Å. O2- is bonded to one Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
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 MgTiO3 by Materials Project

MgTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.07 Å) and three longer (2.18 Å) Mg–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent MgO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti7O15 by Materials Project

Mg2Ti7O15 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 30–46°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. In the second 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 27–46°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. There are four inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the second Ti+3.71+ site, Ti+3.71+ 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 equivalent MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the third Ti+3.71+ site, Ti+3.71+ 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 30–50°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.71+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Ti+3.71+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti+3.71+ atoms. In the fifth O2- site, O2- is bonded to one Mg2+ and three Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Ti+3.71+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Ti+3.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ti13O30 by Materials Project

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.

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↗