Materials Data on K3LuF6 by Materials Project

Abstract

K3LuF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent LuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of K–F bond distances ranging from 2.60–2.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.31 Å. Lu3+ is bonded to six F1- atoms to form LuF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are four shorter (2.13 Å) and two longer (2.14 Å) Lu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Lu3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Lu3+ atom.