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 5-coordinate geometry to five F1- atoms. There are one shorter (2.60 Å) and four longer (2.68 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are one shorter (2.58 Å) and four longer (2.65 Å) K–F bond lengths. Ti3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ti–F bond distances ranging from 1.91–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Ti3+ atoms.