Materials Data on KRb2ScF6 by Materials Project

Abstract

Rb2KScF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent ScF6 octahedra. All Rb–F bond lengths are 3.26 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.56 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Sc3+ atom.