Materials Data on LuAgS2 by Materials Project

Abstract

LuAgS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. All Lu–S bond lengths are 2.69 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent LuS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.69 Å) and two longer (3.32 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.