Materials Data on NaLiCdS2 by Materials Project

NaLiCdS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent LiS4 tetrahedra, corners with six equivalent CdS4 tetrahedra, edges with six equivalent NaS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent CdS4 tetrahedra. There are three shorter (2.90 Å) and three longer (3.07 Å) Na–S bond lengths. Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are three shorter (2.47 Å) and one longer (2.91 Å) Li–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent CdS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are one shorter (2.52 Å) and three longer (2.59 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+, one Li1+, and three equivalent Cd2+ atoms to form distorted edge-sharing SNa3LiCd3 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, three equivalent Li1+, and one Cd2+ atom.