Materials Data on NaNdS2 by Materials Project

Abstract

NaNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Na–S bond lengths. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (2.92 Å) Nd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SNa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent Nd3+ atoms to form SNa4Nd2 octahedra that share corners with six equivalent SNa4Nd2 octahedra and edges with twelve SNa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.