Materials Data on InAgSe2 by Materials Project

Abstract

AgInSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ag–Se bond distances ranging from 2.83–3.01 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of In–Se bond distances ranging from 2.79–2.84 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeIn3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.