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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiOF2 by Materials Project

TiOF2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ti–O bond lengths are 1.90 Å. There is two shorter (1.90 Å) and two longer (1.97 Å) Ti–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. Both O–Ti bond lengths are 1.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
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 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing TiO4F3 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.04–2.07 Å. There are a spread of Ti–F bond distances ranging from 2.14–2.17 Å. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three 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↗
DOE OSTI2020

Materials Data on TiOF5 by Materials Project

TiOF5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four TiOF5 ribbons oriented in the (0, 1, 0) direction. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ti–F bond distances ranging from 1.77–2.04 Å. O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ti atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Ti atoms. In the third F site, F is bonded in a single-bond geometry to one Ti atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Ti and one O atom. In the fifth F site, F is bonded in a single-bond geometry to one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiOF2 by Materials Project

TiOF2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ti–O bond lengths are 1.85 Å. All Ti–F bond lengths are 1.97 Å. O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. F1- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗