Materials Data on K3LuF6 by Materials Project

Abstract

K3LuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All K–F bond lengths are 2.67 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.43 Å. Lu3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.12 Å) and two longer (2.14 Å) Lu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one Lu3+ atom.