Materials Data on Mg2TiO4 by Materials Project

Mg2TiO4 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine 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 equivalent 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 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 2.05–2.14 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 2.06–2.13 Å. In the fifth 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 53–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the sixth 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°. There are a spread of Mg–O bond distances ranging from 1.99–2.01 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 54–64°. There are a spread of Mg–O bond distances ranging from 1.99–2.01 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 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are five 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 equivalent 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 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 1.95–2.06 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 1.90–2.14 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 1.90–2.09 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 equivalent TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are sixteen 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 distorted trigonal pyramidal geometry to three Mg2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 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 three Mg2+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. 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 distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms.