Materials Data on TaF5 by Materials Project

Abstract

TaF5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two TaF5 clusters. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–F bond distances ranging from 1.86–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–F bond distances ranging from 1.86–2.10 Å. There are six 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 single-bond geometry to one Ta5+ atom. 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 single-bond geometry to one Ta5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom.