Materials Data on K2SbAuI6 by Materials Project

Abstract

K2AuSbI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent SbI6 octahedra. All K–I bond lengths are 4.23 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.96 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.03 Å. I1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Au1+, and one Sb3+ atom.