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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNaS by Materials Project

KNaS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are one shorter (3.21 Å) and four longer (3.35 Å) K–S bond lengths. Na1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.84–2.90 Å. S2- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K3NaS2 by Materials Project

K3NaS2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (3.46 Å) and three longer (3.48 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a distorted trigonal planar geometry to five S2- atoms. There are three shorter (2.94 Å) and two longer (3.69 Å) K–S bond lengths. Na1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Na–S bond lengths are 2.94 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to eight K1+ and three equivalent Na1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to nine K1+ atoms.

36 MATERIALS SCIENCE↗