Yb3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to eight equivalent Yb(1) and four equivalent Zr(1) atoms to form distorted YbYb8Zr4 cuboctahedra that share corners with four equivalent Zr(1)Yb12 cuboctahedra, corners with fourteen equivalent Yb(1)Yb8Zr4 cuboctahedra, edges with six equivalent Zr(1)Yb12 cuboctahedra, edges with twelve equivalent Yb(1)Yb8Zr4 cuboctahedra, faces with four equivalent Zr(1)Yb12 cuboctahedra, and faces with sixteen equivalent Yb(1)Yb8Zr4 cuboctahedra. Zr(1) is bonded to twelve equivalent Yb(1) atoms to form ZrYb12 cuboctahedra that share corners with six equivalent Zr(1)Yb12 cuboctahedra, corners with twelve equivalent Yb(1)Yb8Zr4 cuboctahedra, edges with eighteen equivalent Yb(1)Yb8Zr4 cuboctahedra, faces with eight equivalent Zr(1)Yb12 cuboctahedra, and faces with twelve equivalent Yb(1)Yb8Zr4 cuboctahedra.
Yb3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Yb(1) is bonded to eight equivalent Yb(1) and four equivalent Zr(1) atoms to form distorted YbYb8Zr4 cuboctahedra that share corners with four equivalent Zr(1)Yb12 cuboctahedra, corners with fourteen equivalent Yb(1)Yb8Zr4 cuboctahedra, edges with six equivalent Zr(1)Yb12 cuboctahedra, edges with twelve equivalent Yb(1)Yb8Zr4 cuboctahedra, faces with four equivalent Zr(1)Yb12 cuboctahedra, and faces with sixteen equivalent Yb(1)Yb8Zr4 cuboctahedra. There are a spread of Yb(1)-Yb(1) bond distances ranging from 3.48-3.80 Å. There are two shorter (3.53 Å) and two longer (3.64 Å) Yb(1)-Zr(1) bond lengths. Zr(1) is bonded to twelve equivalent Yb(1) atoms to form ZrYb12 cuboctahedra that share corners with six equivalent Zr(1)Yb12 cuboctahedra, corners with twelve equivalent Yb(1)Yb8Zr4 cuboctahedra, edges with eighteen equivalent Yb(1)Yb8Zr4 cuboctahedra, faces with eight equivalent Zr(1)Yb12 cuboctahedra, and faces with twelve equivalent Yb(1)Yb8Zr4 cuboctahedra.