Materials Data on K2NaCl3 by Materials Project

Abstract

K2NaCl3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with three equivalent KCl6 octahedra, corners with three equivalent NaCl6 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 three shorter (3.15 Å) and three longer (3.16 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–Cl bond lengths are 2.94 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and three equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK3Na3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six equivalent K1+ atoms to form a mixture of edge and corner-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°.