Materials Data on KRb2ScI6 by Materials Project

Abstract

Rb2KScI6 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 I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent ScI6 octahedra. All Rb–I bond lengths are 4.43 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.36 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.89 Å. I1- is bonded in a linear geometry to four equivalent Rb1+, one K1+, and one Sc3+ atom.