Materials Data on TaNF6 by Materials Project

Abstract

TaNF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TaNF6 ribbon oriented in the (1, 0, 0) direction. Ta5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.90 Å) and four longer (1.99 Å) Ta–F bond length. N1+ is bonded in a square co-planar geometry to four F1- atoms. All N–F bond lengths are 1.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to one Ta5+ and one N1+ 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 distorted L-shaped geometry to one Ta5+ and one N1+ atom.