Materials Data on KRb2TiF6 by Materials Project

Abstract

Rb2KTiF6 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 TiF6 octahedra. All Rb–F bond lengths are 3.23 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TiF6 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. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 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 Ti–F bond lengths are 1.99 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Ti3+ atom.