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DOE OSTI2020

Materials Data on TiOF by Materials Project

TiOF crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.04 Å. Both Ti–F bond lengths are 1.98 Å. O2- is bonded in a square co-planar geometry to four equivalent Ti3+ atoms. F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiOF by Materials Project

TiOF crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOF sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.02 Å) and two longer (2.07 Å) Ti–O bond lengths. Both Ti–F bond lengths are 2.01 Å. O2- is bonded in a rectangular see-saw-like geometry to four equivalent Ti3+ atoms. F1- is bonded in a water-like geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiOF by Materials Project

TiOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. There are two shorter (2.17 Å) and one longer (2.20 Å) Ti–F bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms. F1- is bonded in a distorted trigonal planar geometry to three equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗