Materials Data on K3I2Br by Materials Project

Abstract

K3I2Br is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent KI3Br3 octahedra and edges with twelve KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.56 Å. In the second K1+ site, K1+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form a mixture of edge and corner-sharing KI3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.58 Å. All K–Br bond lengths are 3.41 Å. I1- is bonded to six K1+ atoms to form IK6 octahedra that share corners with three equivalent IK6 octahedra, corners with three equivalent BrK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine equivalent IK6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent IK6 octahedra, edges with six equivalent IK6 octahedra, and edges with six equivalent BrK6 octahedra. The corner-sharing octahedral tilt angles are 4°.