Materials Data on KTiF4 by Materials Project

Abstract

KTiF4 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 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.90 Å. In the second 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 2.75–3.23 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of Ti–F bond distances ranging from 1.93–2.03 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing FK3Ti tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one Ti3+ atom to form a mixture of distorted corner and edge-sharing FK3Ti tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ti3+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two equivalent Ti3+ atoms.