Materials Data on GaAgS2 by Materials Project

Abstract

AgGaS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.43 Å) and three longer (2.75 Å) Ag–S bond lengths. Ga3+ is bonded to six S2- atoms to form edge-sharing GaS6 octahedra. There are three shorter (2.44 Å) and three longer (2.54 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent Ga3+ atoms to form distorted corner-sharing SGa3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent Ga3+ atoms.