Materials Data on K2AlAuI6 by Materials Project

Abstract

K2AuAlI6 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 AlI6 octahedra. All K–I bond lengths are 4.10 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.98 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 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 Al–I bond lengths are 2.82 Å. I1- is bonded to four equivalent K1+, one Au1+, and one Al3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4AlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.