Materials Data on AgSb(PbS2)2 by Materials Project

Abstract

AgSb(PbS2)2 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.87 Å) and two longer (3.33 Å) Ag–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with four equivalent AgS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with four equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.89 Å) and two longer (3.02 Å) Pb–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.87 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both S–Ag bond lengths are 2.87 Å. Both S–Sb bond lengths are 2.87 Å. In the second S2- site, S2- is bonded to one Ag1+, four equivalent Pb2+, and one Sb3+ atom to form SAgSbPb4 octahedra that share corners with six equivalent SAgSbPb4 octahedra and edges with twelve SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form SAg2Sb2Pb2 octahedra that share corners with six SAg2Sb2Pb2 octahedra and edges with twelve SAgSbPb4 octahedra. The corner-sharing octahedral tilt angles are 0°.