Materials Data on KNdF4 by Materials Project

Abstract

KNdF4 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 2.63–2.78 Å. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.32–2.53 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Nd3+ atoms to form distorted FK2Nd2 tetrahedra that share corners with ten FK2Nd2 tetrahedra and an edgeedge with one FKNd3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent Nd3+ atoms to form FKNd3 tetrahedra that share corners with eight FK2Nd2 tetrahedra and edges with three FKNd3 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom.