Materials Data on NaSbS2 by Materials Project

Abstract

NaSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.79 Å) and two longer (3.01 Å) Na–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.76 Å) and four longer (2.79 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.