Materials Data on TiH8N2F5 by Materials Project

Abstract

TiF5(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonium molecules and two TiF5 ribbons oriented in the (0, 1, 0) direction. In each TiF5 ribbon, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–F bond distances ranging from 1.91–2.08 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.