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.