Materials Data on KLaF4 by Materials Project

Abstract

KLaF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.82 Å. La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.35–2.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent La3+ atoms to form distorted FK2La2 tetrahedra that share corners with ten FK2La2 tetrahedra and an edgeedge with one FKLa3 tetrahedra. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent La3+ atoms to form FKLa3 tetrahedra that share corners with eight FK2La2 tetrahedra and edges with three FKLa3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one La3+ atom.