Materials Data on Cs3YF6 by Materials Project

Abstract

Cs3YF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.93 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. Y3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.18 Å) and two longer (2.24 Å) Y–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 Cs1+ and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and one Y3+ atom.