Materials Data on K4NaCl5 by Materials Project

Abstract

K4NaCl5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five equivalent KCl6 octahedra, edges with three equivalent NaCl6 octahedra, and edges with nine equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of K–Cl bond distances ranging from 3.11–3.27 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four equivalent KCl6 octahedra, and edges with twelve equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.97 Å) and two longer (3.14 Å) Na–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent K1+ and one Na1+ atom to form a mixture of edge and corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.