Materials Data on NaNdS2 by Materials Project

Abstract

NaNdS2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NdS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Na–S bond distances ranging from 2.86–3.15 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nd–S bond distances ranging from 2.83–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nd3+ atoms to form a mixture of corner and edge-sharing SNa3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nd3+ atoms to form a mixture of corner and edge-sharing SNa3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.