Materials Data on TiZnF5 by Materials Project

Abstract

TiZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–F bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.94–2.57 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ti3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ti3+ and one Zn2+ atom.