CaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve equivalent Yb(1) atoms to form CaYb12 cuboctahedra that share corners with six equivalent Ca(1)Yb12 cuboctahedra, corners with twelve equivalent Yb(1)Ca4Yb8 cuboctahedra, edges with eighteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with eight equivalent Ca(1)Yb12 cuboctahedra, and faces with twelve equivalent Yb(1)Ca4Yb8 cuboctahedra. Yb(1) is bonded to four equivalent Ca(1) and eight equivalent Yb(1) atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent Ca(1)Yb12 cuboctahedra, corners with fourteen equivalent Yb(1)Ca4Yb8 cuboctahedra, edges with six equivalent Ca(1)Yb12 cuboctahedra, edges with twelve equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with four equivalent Ca(1)Yb12 cuboctahedra, and faces with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra.
CaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve equivalent Yb(1) atoms to form CaYb12 cuboctahedra that share corners with six equivalent Ca(1)Yb12 cuboctahedra, corners with twelve equivalent Yb(1)Ca4Yb8 cuboctahedra, edges with eighteen equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with eight equivalent Ca(1)Yb12 cuboctahedra, and faces with twelve equivalent Yb(1)Ca4Yb8 cuboctahedra. There are six shorter (3.83 Å) and six longer (3.92 Å) Ca(1)-Yb(1) bond lengths. Yb(1) is bonded to four equivalent Ca(1) and eight equivalent Yb(1) atoms to form YbCa4Yb8 cuboctahedra that share corners with four equivalent Ca(1)Yb12 cuboctahedra, corners with fourteen equivalent Yb(1)Ca4Yb8 cuboctahedra, edges with six equivalent Ca(1)Yb12 cuboctahedra, edges with twelve equivalent Yb(1)Ca4Yb8 cuboctahedra, faces with four equivalent Ca(1)Yb12 cuboctahedra, and faces with sixteen equivalent Yb(1)Ca4Yb8 cuboctahedra. There are a spread of Yb(1)-Yb(1) bond distances ranging from 3.82-3.91 Å.