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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCSN by Materials Project

NaSCN crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaSCN sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to two equivalent N3- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NaS3N2 square pyramids. Both Na–N bond lengths are 2.46 Å. There are two shorter (2.97 Å) and one longer (3.02 Å) Na–S bond lengths. C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one C4+ atom. S2- is bonded to three equivalent Na1+ and one C4+ atom to form distorted corner-sharing SNa3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCSN by Materials Project

NaSCN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to three equivalent N3- and three equivalent S2- atoms to form a mixture of distorted edge and corner-sharing NaS3N3 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.45 Å) and two longer (2.59 Å) Na–N bond lengths. There are two shorter (2.98 Å) and one longer (3.04 Å) Na–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded to three equivalent Na1+ and one C4+ atom to form distorted NNa3C tetrahedra that share corners with two equivalent NNa3C tetrahedra, corners with eight equivalent SNa3C tetrahedra, an edgeedge with one SNa3C tetrahedra, and edges with two equivalent NNa3C tetrahedra. S2- is bonded to three equivalent Na1+ and one C4+ atom to form SNa3C tetrahedra that share corners with six equivalent SNa3C tetrahedra, corners with eight equivalent NNa3C tetrahedra, and an edgeedge with one NNa3C tetrahedra.

36 MATERIALS SCIENCE↗