Materials Data on TaO2F by Materials Project

Abstract

TaO2F is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ta5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing TaO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and two longer (1.99 Å) Ta–O bond length. Both Ta–F bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. Both F–Ta bond lengths are 1.99 Å.