Materials Data on NaSnS2 by Materials Project
NaSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–S bond lengths are 2.92 Å. Sn3+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sn–S bond lengths are 2.75 Å. S2- is bonded to three equivalent Na1+ and three equivalent Sn3+ atoms to form a mixture of edge and corner-sharing SNa3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1201882
- Report Number(s):
- mp-27682
- Country of Publication:
- United States
- Language:
- English
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