Materials Data on K3DyF6 by Materials Project

Abstract

K3DyF6 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 DyF6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of K–F bond distances ranging from 2.63–2.69 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 2.69–3.38 Å. Dy3+ is bonded to six F1- atoms to form DyF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Dy–F bond distances ranging from 2.18–2.20 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Dy3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Dy3+ atom to form distorted corner-sharing FK3Dy tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Dy3+ atom.