Materials Data on AgBiTeSe by Materials Project

Abstract

AgBiTeSe is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form AgTe4Se2 octahedra that share corners with six equivalent AgTe4Se2 octahedra, edges with four equivalent AgTe4Se2 octahedra, and edges with eight equivalent BiTe2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Te bond lengths are 2.97 Å. Both Ag–Se bond lengths are 3.15 Å. Bi3+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form BiTe2Se4 octahedra that share corners with six equivalent BiTe2Se4 octahedra, edges with four equivalent BiTe2Se4 octahedra, and edges with eight equivalent AgTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Bi–Te bond lengths are 3.15 Å. All Bi–Se bond lengths are 2.97 Å. Te2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form TeAg4Bi2 octahedra that share corners with six equivalent TeAg4Bi2 octahedra, edges with four equivalent TeAg4Bi2 octahedra, and edges with eight equivalent SeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. Se2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form SeAg2Bi4 octahedra that share corners with six equivalent SeAg2Bi4 octahedra, edges with four equivalent SeAg2Bi4 octahedra, and edges with eight equivalent TeAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.