Materials Data on TaF5 by Materials Project

Abstract

TaF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two TaF5 ribbons oriented in the (0, 0, 1) direction. Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.88–2.06 Å. There are five 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 single-bond geometry to one Ta5+ atom. 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 bent 150 degrees geometry to two equivalent Ta5+ atoms.