CsYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form CsYb12 cuboctahedra that share corners with four equivalent Cs(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, edges with eight equivalent Cs(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Cs4Yb8 cuboctahedra, faces with four equivalent Cs(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Cs4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Cs4Yb8 cuboctahedra. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Cs(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form distorted YbCs4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Cs4Yb8 cuboctahedra, edges with eight equivalent Cs(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Cs4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, faces with four equivalent Cs(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Cs4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Cs4Yb8 cuboctahedra. In the second Yb site, Yb(2) is bonded to four equivalent Cs(1) and eight equivalent Yb(1) atoms to form YbCs4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Cs4Yb8 cuboctahedra, corners with eight equivalent Cs(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Cs4Yb8 cuboctahedra, faces with four equivalent Yb(2)Cs4Yb8 cuboctahedra, faces with six equivalent Cs(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Cs4Yb8 cuboctahedra.
CsYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Yb(2) and eight equivalent Yb(1) atoms to form CsYb12 cuboctahedra that share corners with four equivalent Cs(1)Yb12 cuboctahedra, corners with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, edges with eight equivalent Cs(1)Yb12 cuboctahedra, edges with sixteen equivalent Yb(1)Cs4Yb8 cuboctahedra, faces with four equivalent Cs(1)Yb12 cuboctahedra, faces with six equivalent Yb(2)Cs4Yb8 cuboctahedra, and faces with eight equivalent Yb(1)Cs4Yb8 cuboctahedra. All Cs(1)-Yb(2) bond lengths are 4.21 Å. All Cs(1)-Yb(1) bond lengths are 4.17 Å. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to four equivalent Cs(1), four equivalent Yb(1), and four equivalent Yb(2) atoms to form distorted YbCs4Yb8 cuboctahedra that share corners with twelve equivalent Yb(1)Cs4Yb8 cuboctahedra, edges with eight equivalent Cs(1)Yb12 cuboctahedra, edges with eight equivalent Yb(1)Cs4Yb8 cuboctahedra, edges with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, faces with four equivalent Cs(1)Yb12 cuboctahedra, faces with four equivalent Yb(2)Cs4Yb8 cuboctahedra, and faces with ten equivalent Yb(1)Cs4Yb8 cuboctahedra. All Yb(1)-Yb(1) bond lengths are 4.21 Å. All Yb(1)-Yb(2) bond lengths are 4.17 Å. In the second Yb site, Yb(2) is bonded to four equivalent Cs(1) and eight equivalent Yb(1) atoms to form YbCs4Yb8 cuboctahedra that share corners with four equivalent Yb(2)Cs4Yb8 cuboctahedra, corners with eight equivalent Cs(1)Yb12 cuboctahedra, edges with eight equivalent Yb(2)Cs4Yb8 cuboctahedra, edges with sixteen equivalent Yb(1)Cs4Yb8 cuboctahedra, faces with four equivalent Yb(2)Cs4Yb8 cuboctahedra, faces with six equivalent Cs(1)Yb12 cuboctahedra, and faces with eight equivalent Yb(1)Cs4Yb8 cuboctahedra.