Materials Data on InAgS2 by Materials Project

AgInS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.73 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.74 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.