Materials Data on K5BrCl4 by Materials Project

Abstract

K5BrCl4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.22 Å) and three longer (3.23 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.23 Å. In the third K1+ site, K1+ is bonded to three equivalent Br1- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All K–Br bond lengths are 3.29 Å. All K–Cl bond lengths are 3.19 Å. Br1- is bonded to six equivalent K1+ atoms to form BrK6 octahedra that share corners with six equivalent ClK6 octahedra, edges with six equivalent BrK6 octahedra, and edges with six equivalent ClK6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with three equivalent BrK6 octahedra, corners with three equivalent ClK6 octahedra, edges with three equivalent BrK6 octahedra, and edges with nine ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Cl1- site, Cl1- is bonded to six K1+ atoms to form a mixture of edge and corner-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°.