Materials Data on AgBiSeS by Materials Project

Abstract

BiAgSeS is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- and two equivalent S2- atoms to form AgSe4S2 octahedra that share corners with six equivalent AgSe4S2 octahedra, edges with four equivalent AgSe4S2 octahedra, and edges with eight equivalent BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Se bond lengths are 2.85 Å. Both Ag–S bond lengths are 2.96 Å. Bi3+ is bonded to two equivalent Se2- and four equivalent S2- atoms to form BiSe2S4 octahedra that share corners with six equivalent BiSe2S4 octahedra, edges with four equivalent BiSe2S4 octahedra, and edges with eight equivalent AgSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Bi–Se bond lengths are 2.96 Å. All Bi–S bond lengths are 2.85 Å. Se2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form SeAg4Bi2 octahedra that share corners with six equivalent SeAg4Bi2 octahedra, edges with four equivalent SeAg4Bi2 octahedra, and edges with eight equivalent SAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form SAg2Bi4 octahedra that share corners with six equivalent SAg2Bi4 octahedra, edges with four equivalent SAg2Bi4 octahedra, and edges with eight equivalent SeAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.