Materials Data on Cs3ScF6 by Materials Project

Abstract

Cs3ScF6 crystallizes in the tetragonal P4/mnc 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 eight F1- atoms. There are four shorter (3.09 Å) and four longer (3.43 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are two shorter (2.91 Å) and four longer (2.93 Å) Cs–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. All Sc–F bond lengths are 2.05 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom.