Materials Data on K3GdF6 by Materials Project

Abstract

K3GdF6 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 in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.19 Å. In the second K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent GdF6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of K–F bond distances ranging from 2.61–2.71 Å. Gd3+ is bonded to six F1- atoms to form GdF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of Gd–F bond distances ranging from 2.23–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one Gd3+ atom to form distorted corner-sharing FK3Gd tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Gd3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom.