Materials Data on LiNdS2 by Materials Project

Abstract

LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and four longer (2.87 Å) Li–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 LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and four longer (2.87 Å) Nd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing SLi2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Nd3+ atoms to form SLi4Nd2 octahedra that share corners with six equivalent SLi4Nd2 octahedra and edges with twelve SLi2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.