Materials Data on CrAg3 by Materials Project

Abstract

CrAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cr is bonded to twelve Ag atoms to form CrAg12 cuboctahedra that share corners with four equivalent CrAg12 cuboctahedra, corners with eight equivalent AgCr4Ag8 cuboctahedra, edges with eight equivalent CrAg12 cuboctahedra, edges with sixteen equivalent AgCr4Ag8 cuboctahedra, faces with four equivalent CrAg12 cuboctahedra, and faces with fourteen AgCr4Ag8 cuboctahedra. There are four shorter (2.92 Å) and eight longer (2.93 Å) Cr–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Cr and eight Ag atoms to form AgCr4Ag8 cuboctahedra that share corners with twelve equivalent AgCr4Ag8 cuboctahedra, edges with eight equivalent CrAg12 cuboctahedra, edges with sixteen AgCr4Ag8 cuboctahedra, faces with four equivalent CrAg12 cuboctahedra, and faces with fourteen AgCr4Ag8 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.93 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Cr and eight equivalent Ag atoms to form AgCr4Ag8 cuboctahedra that share corners with four equivalent AgCr4Ag8 cuboctahedra, corners with eight equivalent CrAg12 cuboctahedra, edges with twenty-four AgCr4Ag8 cuboctahedra, faces with six equivalent CrAg12 cuboctahedra, and faces with twelve AgCr4Ag8 cuboctahedra.