Materials Data on ZrH7CN4F5 by Materials Project

Abstract

ZrF5CN4H7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four aminoguanidinium molecules and two ZrF5 ribbons oriented in the (1, 0, 0) direction. In each ZrF5 ribbon, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.