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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4SnS4 by Materials Project

Na4SnS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded to five equivalent S2- atoms to form NaS5 trigonal bipyramids that share corners with three equivalent SnS4 tetrahedra, corners with ten equivalent NaS5 trigonal bipyramids, an edgeedge with one SnS4 tetrahedra, and edges with five equivalent NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.82–3.14 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve equivalent NaS5 trigonal bipyramids and edges with four equivalent NaS5 trigonal bipyramids. All Sn–S bond lengths are 2.43 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn2S7 by Materials Project

Na6Sn2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.52 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.46 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SnS4 tetrahedra and edges with two equivalent SnS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.85–3.10 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one NaS6 octahedra, a cornercorner with one SnS4 tetrahedra, and an edgeedge with one NaS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Na1+ and one Sn4+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Sn4+ atom to form a mixture of edge and corner-sharing SNa5Sn octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗