Materials Data on LiEuS2 by Materials Project

Abstract

LiEuS2 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 EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.83 Å) Li–S bond lengths. Eu3+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with four equivalent EuS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.83 Å) Eu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Eu3+ atoms to form a mixture of edge and corner-sharing SLi2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Eu3+ atoms to form SLi4Eu2 octahedra that share corners with six equivalent SLi4Eu2 octahedra and edges with twelve SLi2Eu4 octahedra. The corner-sharing octahedral tilt angles are 0°.