Materials Data on NaBiS2 by Materials Project

Abstract

NaBiS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Na–S bond distances ranging from 2.88–3.07 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Bi–S bond distances ranging from 2.67–3.10 Å. S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°.