Materials Data on CdAg by Materials Project

Abstract

AgCd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Ag and six equivalent Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with twelve AgCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, edges with twelve equivalent CdCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with twelve equivalent CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. In the second Ag site, Ag is bonded to six equivalent Ag and six Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with five equivalent CdCd10Ag6 cuboctahedra, corners with twelve AgCd6Ag6 cuboctahedra, edges with ten CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with fifteen CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. In the third Ag site, Ag is bonded to six equivalent Ag and six Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with five equivalent CdCd10Ag6 cuboctahedra, corners with twelve AgCd6Ag6 cuboctahedra, edges with ten CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with fifteen CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Ag and six equivalent Cd atoms to form CdCd6Ag6 cuboctahedra that share corners with twelve CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, edges with twelve CdCd6Ag6 cuboctahedra, faces with six equivalent CdCd6Ag6 cuboctahedra, and faces with twelve AgCd6Ag6 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å. In the second Cd site, Cd is bonded to six Ag and ten equivalent Cd atoms to form CdCd10Ag6 cuboctahedra that share corners with ten AgCd6Ag6 cuboctahedra, corners with twelve CdCd6Ag6 cuboctahedra, edges with eight AgCd6Ag6 cuboctahedra, edges with sixteen CdCd6Ag6 cuboctahedra, faces with sixteen equivalent CdCd10Ag6 cuboctahedra, and faces with eighteen AgCd6Ag6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–6.11 Å.