Materials Data on HfNF5 by Materials Project

Abstract

HfF4NF crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four monofluoroamine molecules and one HfF4 sheet oriented in the (0, 0, 1) direction. In the HfF4 sheet, Hf4+ is bonded to six F1- atoms to form corner-sharing HfF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Hf–F bond distances ranging from 1.92–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Hf4+ atom.