Materials Data on NaLiMnS2 by Materials Project

Abstract

LiNaMnS2 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 MnS4 tetrahedra, edges with six equivalent NaS6 octahedra, edges with three equivalent LiS4 tetrahedra, and edges with three equivalent MnS4 tetrahedra. There are three shorter (2.82 Å) and three longer (2.98 Å) Na–S bond lengths. Li1+ is bonded to four S2- atoms to form 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 MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are three shorter (2.24 Å) and one longer (2.36 Å) Li–S bond lengths. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent MnS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are three shorter (2.25 Å) and one longer (2.31 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, one Li1+, and three equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Na1+, three equivalent Li1+, and one Mn2+ atom.