Materials Data on AgBiSe2 by Materials Project

Abstract

AgBiSe2 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 BiSe6 octahedra, corners with four 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 a spread of Ag–Se bond distances ranging from 2.93–2.97 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four 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 a spread of Bi–Se bond distances ranging from 2.93–2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.