Materials Data on K2TiF5 by Materials Project

Abstract

K2TiF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.82–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.83–3.20 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (1.98 Å) and two longer (2.02 Å) Ti–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Ti3+ atoms.