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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 Ti14O7F60 by Materials Project

Ti7F30Ti7(OF10)3(O2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four water molecules; one Ti7(OF10)3 ribbon oriented in the (1, 0, 0) direction; and one Ti7F30 ribbon oriented in the (1, 0, 0) direction. In the Ti7(OF10)3 ribbon, there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ti–F bond distances ranging from 1.75–2.24 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.76–2.39 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.75–2.33 Å. In the fourth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ti–F bond distances ranging from 1.83–2.03 Å. In the fifth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–F bond distances ranging from 1.75–2.23 Å. In the sixth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–F bond distances ranging from 1.75–2.18 Å. In the seventh Ti site, Ti is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Ti–F bond distances ranging from 1.75–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.42 Å. In the third O site, O is bonded in a single-bond geometry to one F atom. The O–F bond length is 1.43 Å. There are thirty inequivalent F sites. In the first F site, F is bonded in a linear geometry to two Ti atoms. In the second F site, F is bonded in a linear geometry to two 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 single-bond geometry to one Ti atom. In the fifth F site, F is bonded in a water-like geometry to one Ti and one O atom. In the sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventh F site, F is bonded in a single-bond geometry to one Ti atom. In the eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the ninth F site, F is bonded in a single-bond geometry to one Ti atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the eleventh F site, F is bonded in a distorted linear geometry to two Ti atoms. In the twelfth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirteenth F site, F is bonded in a distorted bent 150 degrees geometry to two Ti atoms. In the fourteenth F site, F is bonded in a distorted linear geometry to two Ti atoms. In the fifteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventeenth F site, F is bonded in a linear geometry to two Ti atoms. In the eighteenth F site, F is bonded in a linear geometry to two Ti atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the twentieth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-first F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-second F site, F is bonded in a bent 120 degrees geometry to one Ti and one O atom. In the twenty-third F site, F is bonded in a water-like geometry to one Ti and one O atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirtieth F site, F is bonded in a distorted linear geometry to two Ti atoms. In the Ti7F30 ribbon, there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ti–F bond distances ranging from 1.78–2.18 Å. In the second Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ti–F bond distances ranging from 1.78–2.22 Å. In the third Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of Ti–F bond distances ranging from 1.77–2.25 Å. In the fourth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Ti–F bond distances ranging from 1.77–2.23 Å. In the fifth Ti site, Ti is bonded to six F atoms to form distorted corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Ti–F bond distances ranging from 1.77–2.17 Å. In the sixth Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Ti–F bond distances ranging from 1.78–2.18 Å. In the seventh Ti site, Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–F bond distances ranging from 1.87–1.95 Å. There are thirty 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 linear geometry to two 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 linear geometry to two Ti atoms. In the fifth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixth F site, F is bonded in a linear geometry to two Ti atoms. In the seventh F site, F is bonded in a linear geometry to two Ti atoms. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the ninth F site, F is bonded in a single-bond geometry to one Ti atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Ti atom. In the twelfth F site, F is bonded in a single-bond geometry to one Ti atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Ti atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Ti atom. In the twentieth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-second F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-fourth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-fifth F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-seventh F site, F is bonded in a linear geometry to two Ti atoms. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Ti atom. In the twenty-ninth F site, F is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirtieth F site, F is bonded in a single-bond geometry to one Ti atom.

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 TiOF2 by Materials Project

TiOF2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one TiOF2 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two O2- and two F1- atoms to form distorted corner-sharing TiO2F2 tetrahedra. There is one shorter (1.82 Å) and one longer (1.83 Å) Ti–O bond length. There is one shorter (1.79 Å) and one longer (1.80 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to two O2- and two F1- atoms to form corner-sharing TiO2F2 tetrahedra. There is one shorter (1.80 Å) and one longer (1.81 Å) Ti–O bond length. There is one shorter (1.78 Å) and one longer (1.82 Å) Ti–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

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↗