Materials Data on NbClF8 by Materials Project

Abstract

NbClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two NbClF8 ribbons oriented in the (0, 1, 0) direction. Nb is bonded in an octahedral geometry to six F atoms. There are a spread of Nb–F bond distances ranging from 1.89–2.03 Å. Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.20 Å) Cl–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Nb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Nb and one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Nb atom.