Materials Data on TaOF3 by Materials Project

Abstract

TaOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TaOF3 sheet oriented in the (0, 1, 2) direction. there are five inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing TaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are one shorter (1.80 Å) and one longer (2.27 Å) Ta–O bond lengths. There is two shorter (1.90 Å) and two longer (2.06 Å) Ta–F bond length. In the second Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. In the fourth Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ta–O bond length is 1.74 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to one O2- and five F1- atoms to form corner-sharing TaOF5 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. The Ta–O bond length is 1.75 Å. There are a spread of Ta–F bond distances ranging from 2.00–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms.