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DOE OSTI2020

Materials Data on TiSiO4 by Materials Project

TiSiO4 is Zircon-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ti4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.14 Å) and four longer (2.15 Å) Ti–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiO4 by Materials Project

TiSiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There is two shorter (1.86 Å) and four longer (2.07 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiO4 by Materials Project

TiSiO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.00 Å) and four longer (2.24 Å) Ti–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗