Materials Data on AgPb3 by Materials Project

Abstract

AgPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Pb atoms to form AgPb12 cuboctahedra that share corners with four equivalent AgPb12 cuboctahedra, corners with eight equivalent PbAg4Pb8 cuboctahedra, edges with eight equivalent AgPb12 cuboctahedra, edges with sixteen equivalent PbAg4Pb8 cuboctahedra, faces with four equivalent AgPb12 cuboctahedra, and faces with fourteen PbAg4Pb8 cuboctahedra. There are eight shorter (3.41 Å) and four longer (3.47 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Ag and eight Pb atoms to form distorted PbAg4Pb8 cuboctahedra that share corners with twelve equivalent PbAg4Pb8 cuboctahedra, edges with eight equivalent AgPb12 cuboctahedra, edges with sixteen PbAg4Pb8 cuboctahedra, faces with four equivalent AgPb12 cuboctahedra, and faces with fourteen PbAg4Pb8 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.47 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to four equivalent Ag and eight equivalent Pb atoms to form PbAg4Pb8 cuboctahedra that share corners with four equivalent PbAg4Pb8 cuboctahedra, corners with eight equivalent AgPb12 cuboctahedra, edges with twenty-four PbAg4Pb8 cuboctahedra, faces with six equivalent AgPb12 cuboctahedra, and faces with twelve PbAg4Pb8 cuboctahedra.