Materials Data on KRb2ScF6 by Materials Project

Abstract

Rb2KScF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.92 Å) and four longer (3.22 Å) Rb–F bond lengths. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are two shorter (2.60 Å) and four longer (2.62 Å) K–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are four shorter (2.04 Å) and two longer (2.05 Å) Sc–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one Sc3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Sc3+ atom.