Materials Data on ErAgS2 by Materials Project

Abstract

ErAgS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent ErS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.71 Å) and two longer (2.72 Å) Er–S bond lengths. Ag1+ is bonded to six equivalent S2- atoms to form distorted AgS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.71 Å) and two longer (3.34 Å) Ag–S bond lengths. S2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.