Materials Data on LuAgS2 by Materials Project

Abstract

LuAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.69 Å) and four longer (2.75 Å) Lu–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.69 Å) and four longer (2.75 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Lu3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SLu4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Lu3+ and four equivalent Ag1+ atoms to form SLu2Ag4 octahedra that share corners with six equivalent SLu2Ag4 octahedra and edges with twelve SLu4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.