Materials Data on K3YbF6 by Materials Project

Abstract

K3YbF6 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 YbF6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of K–F bond distances ranging from 2.60–2.64 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.36 Å. Yb3+ is bonded to six F1- atoms to form YbF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Yb–F bond distances ranging from 2.20–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four K1+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to three K1+ and one Yb3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Yb3+ atom.