Materials Data on InAgSe2 by Materials Project

Abstract

AgInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ag–Se bond lengths. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and four equivalent In3+ atoms to form a mixture of corner and edge-sharing SeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ag1+ and two equivalent In3+ atoms to form SeIn2Ag4 octahedra that share corners with six equivalent SeIn2Ag4 octahedra and edges with twelve SeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.