Materials Data on Na2SnS by Materials Project
Na2SnS crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.77 Å) and one longer (2.83 Å) Na–S bond lengths. In the second Na site, Na is bonded in a 2-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.76 Å. In the third Na site, Na is bonded in a distorted linear geometry to two equivalent Sn atoms. Both Na–Sn bond lengths are 3.67 Å. In the fourth Na site, Na is bonded in a single-bond geometry to one Sn and one S atom. The Na–Sn bond length is 3.76 Å. The Na–S bond length is 2.75 Å. In the fifth Na site, Na is bonded in a square co-planar geometry to four S atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Na–S bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to one Na and four S atoms to form distorted edge-sharing SnNaS4 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.70–2.89 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Na and two S atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Sn–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to three Na and three Sn atoms to form a mixture of edge and corner-sharing SNa3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second S site, S is bonded to three Na and three Sn atoms to form a mixture of edge and corner-sharing SNa3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
- 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:
- 1282932
- Report Number(s):
- mp-676084
- Country of Publication:
- United States
- Language:
- English
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