Materials Data on K4NaCl5 by Materials Project

Abstract

K4NaCl5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–Cl bond distances ranging from 3.03–3.19 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five KCl6 octahedra, and edges with twelve KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of K–Cl bond distances ranging from 3.14–3.25 Å. In the third K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–Cl bond distances ranging from 3.03–3.19 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 KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.92 Å) and four longer (3.14 Å) Na–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five K1+ and one Na1+ atom to form a mixture of corner and edge-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Cl1- site, Cl1- is bonded to two K1+ and four equivalent Na1+ atoms to form ClK2Na4 octahedra that share corners with six ClK6 octahedra and edges with twelve ClK5Na octahedra. The corner-sharing octahedral tilt angles are 0°. The Cl–K bond length is 3.03 Å. In the third Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK2Na4 octahedra and edges with twelve ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–Na bond lengths are 3.14 Å. In the fifth Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK2Na4 octahedra and edges with twelve ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cl–K bond distances ranging from 3.14–3.19 Å.