Materials Data on K2NaCl3 by Materials Project

Abstract

K2NaCl3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm 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 four equivalent NaCl6 octahedra, and edges with eight equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–Cl bond distances ranging from 3.04–3.23 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four equivalent NaCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight equivalent KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.12 Å) Na–Cl bond lengths. There are three 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 two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–K bond lengths are 3.04 Å. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–Na bond lengths are 3.12 Å.