Materials Data on KNa4Cl5 by Materials Project
KNa4Cl5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All K–Cl bond lengths are 3.09 Å. 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 three equivalent KCl6 octahedra, corners with three equivalent NaCl6 octahedra, edges with three equivalent KCl6 octahedra, and edges with nine NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Na–Cl bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.88 Å) and three longer (2.89 Å) Na–Cl bond lengths. There are three 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 corner and edge-sharing ClK3Na3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Cl1- site, Cl1- is bonded to six Na1+ atoms to form a mixture of corner and edge-sharing ClNa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
- 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:
- 1748823
- Report Number(s):
- mp-1223387
- Country of Publication:
- United States
- Language:
- English
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