Materials Data on K4NaCl5 by Materials Project
K4NaCl5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.12–3.26 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four KCl6 octahedra, edges with three equivalent NaCl6 octahedra, and edges with nine KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.11–3.23 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six KCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.99 Å) and two longer (3.00 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK4Na2 octahedra and edges with twelve ClK6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the second Cl1- site, Cl1- is bonded to four 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 0–5°. In the third Cl1- site, Cl1- is bonded to five K1+ and one Na1+ atom to form a mixture of edge and corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1695023
- Report Number(s):
- mp-1223869
- Country of Publication:
- United States
- Language:
- English
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