Materials Data on TaOF3 by Materials Project

Abstract

TaOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two TaOF3 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TaO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–O bond lengths are 1.94 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Ta–F bond length. 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 single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.