Materials Data on Rb3ScF6 by Materials Project

Abstract

Rb3ScF6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.93 Å) and four longer (3.28 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (2.69 Å) and four longer (2.75 Å) Rb–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. All Sc–F bond lengths are 2.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five Rb1+ and one Sc3+ atom.