Materials Data on KNa4Cl5 by Materials Project

Abstract

KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four equivalent NaCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with ten NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.96 Å) and four longer (3.08 Å) K–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six NaCl6 octahedra, edges with four equivalent KCl6 octahedra, and edges with eight NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.84 Å) and four longer (2.96 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four NaCl6 octahedra, an edgeedge with one KCl6 octahedra, and edges with eleven NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Na–Cl bond distances ranging from 2.80–2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and four Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of edge and corner-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form ClK2Na4 octahedra that share corners with six ClNa6 octahedra and edges with twelve ClK2Na4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.