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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 Mg2TiO4 by Materials Project

Mg2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (1.98 Å) and two longer (2.03 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.07 Å) and two longer (2.13 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent MgO6 octahedra. There is two shorter (1.94 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom.

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 Mg2TiO4 by Materials Project

Mg2TiO4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the eighth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Mg–O bond lengths are 2.00 Å. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. All Mg–O bond lengths are 2.00 Å. In the tenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Mg–O bond lengths are 2.00 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Mg–O bond lengths are 2.00 Å. In the seventeenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. In the eighteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.01 Å. In the nineteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. In the twentieth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the twenty-first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the twenty-second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the ninete

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 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 MgTiO2 by Materials Project

MgTiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent TiO6 octahedra, corners with four equivalent TiO5 trigonal bipyramids, edges with two equivalent MgO5 square pyramids, an edgeedge with one TiO5 trigonal bipyramid, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO5 square pyramid, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. In the second Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MgO5 square pyramids, corners with four equivalent TiO5 trigonal bipyramids, edges with four equivalent TiO6 octahedra, and a faceface with one MgO5 square pyramid. There are a spread of Ti–O bond distances ranging from 2.19–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ti2+ atoms to form distorted OMgTi3 tetrahedra that share a cornercorner with one OMg3Ti3 pentagonal pyramid, corners with four equivalent OMg3Ti2 square pyramids, corners with two equivalent OMgTi3 tetrahedra, corners with four equivalent OMg2Ti3 trigonal bipyramids, edges with two equivalent OMg3Ti3 pentagonal pyramids, and an edgeedge with one OMg3Ti2 square pyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Ti2+ atoms to form distorted OMg2Ti3 trigonal bipyramids that share corners with two equivalent OMg3Ti3 pentagonal pyramids, corners with four equivalent OMgTi3 tetrahedra, edges with three equivalent OMg3Ti3 pentagonal pyramids, edges with two equivalent OMg3Ti2 square pyramids, and edges with two equivalent OMg2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form OMg3Ti2 square pyramids that share corners with three equivalent OMg3Ti3 pentagonal pyramids, corners with four equivalent OMgTi3 tetrahedra, an edgeedge with one OMg3Ti3 pentagonal pyramid, edges with two equivalent OMg3Ti2 square pyramids, an edgeedge with one OMgTi3 tetrahedra, and edges with two equivalent OMg2Ti3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mg2+ and three equivalent Ti2+ atoms to form distorted OMg3Ti3 pentagonal pyramids that share corners with three equivalent OMg3Ti2 square pyramids, a cornercorner with one OMgTi3 tetrahedra, corners with two equivalent OMg2Ti3 trigonal bipyramids, edges with four equivalent OMg3Ti3 pentagonal pyramids, an edgeedge with one OMg3Ti2 square pyramid, edges with two equivalent OMgTi3 tetrahedra, and edges with three equivalent OMg2Ti3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiO2 by Materials Project

MgTiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.82–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Mg2+ and two equivalent Ti2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing OMg3Ti2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Mg2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing OMg3Ti2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2O4 by Materials Project

MgTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. All Mg–O bond lengths are 1.97 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four TiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five TiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. There are nine inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four TiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.19 Å. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Ti–O bond distances ranging from 1.90–1.93 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.07–2.16 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.06–2.18 Å. In the fifth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ti–O bond distances ranging from 1.88–1.91 Å. In the sixth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five TiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.23 Å. In the seventh Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ti–O bond length. In the eighth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There is two shorter (1.90 Å) and two longer (1.92 Å) Ti–O bond length. In the ninth Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.86–1.89 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two Ti3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Ti3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mg2+ and two equivalent Ti3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiO3 by Materials Project

MgTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Mg–O bond lengths are 2.72 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi4O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2O4 by Materials Project

MgTi2O4 is Spinel structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.97 Å) and two longer (1.98 Å) Mg–O bond length. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.04–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three equivalent Ti3+ 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↗