Materials Data on TiOF2 by Materials Project

Abstract

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.