Materials Data on TaF5 by Materials Project

Abstract

TaF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two TaF5 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to eight F1- atoms to form a mixture of corner and edge-sharing TaF8 hexagonal bipyramids. There are a spread of Ta–F bond distances ranging from 1.87–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. 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 equivalent Ta5+ atoms.