Materials Data on KTi2F7 by Materials Project

Abstract

KTi2F7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are eight shorter (2.79 Å) and two longer (3.16 Å) K–F bond lengths. Ti3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing TiF7 pentagonal bipyramids. There are a spread of Ti–F bond distances ranging from 2.00–2.09 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and two equivalent Ti3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.