Materials Data on AgBiSe2 by Materials Project

Abstract

AgBiSe2 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 BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.94 Å) and two longer (2.95 Å) Ag–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.94 Å) and two longer (2.95 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form SeAg4Bi2 octahedra that share corners with six equivalent SeAg4Bi2 octahedra and edges with twelve SeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.