Materials Data on K5Br4Cl by Materials Project

Abstract

K5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of edge and corner-sharing KBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of K–Br bond distances ranging from 3.32–3.36 Å. The K–Cl bond length is 3.27 Å. In the second K1+ site, K1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All K–Br bond lengths are 3.32 Å. Both K–Cl bond lengths are 3.33 Å. Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share a cornercorner with one ClK6 octahedra, corners with five equivalent BrK6 octahedra, edges with three equivalent ClK6 octahedra, and edges with nine equivalent BrK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with two equivalent ClK6 octahedra, corners with four equivalent BrK6 octahedra, and edges with twelve equivalent BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.