TbZr3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Tb(1) is bonded to six equivalent Tb(1) and six equivalent Zr(2) atoms to form TbTb6Zr6 cuboctahedra that share corners with six equivalent Tb(1)Tb6Zr6 cuboctahedra, corners with twelve equivalent Zr(1)Zr12 cuboctahedra, edges with six equivalent Tb(1)Tb6Zr6 cuboctahedra, edges with twelve equivalent Zr(2)Tb3Zr9 cuboctahedra, faces with two equivalent Zr(1)Zr12 cuboctahedra, faces with six equivalent Tb(1)Tb6Zr6 cuboctahedra, and faces with twelve equivalent Zr(2)Tb3Zr9 cuboctahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Zr(1) and six equivalent Zr(2) atoms to form ZrZr12 cuboctahedra that share corners with six equivalent Zr(1)Zr12 cuboctahedra, corners with twelve equivalent Tb(1)Tb6Zr6 cuboctahedra, edges with six equivalent Zr(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(2)Tb3Zr9 cuboctahedra, faces with two equivalent Tb(1)Tb6Zr6 cuboctahedra, faces with six equivalent Zr(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(2)Tb3Zr9 cuboctahedra. In the second Zr site, Zr(2) is bonded to three equivalent Tb(1), three equivalent Zr(1), and six equivalent Zr(2) atoms to form ZrTb3Zr9 cuboctahedra that share corners with eighteen equivalent Zr(2)Tb3Zr9 cuboctahedra, edges with six equivalent Tb(1)Tb6Zr6 cuboctahedra, edges with six equivalent Zr(2)Tb3Zr9 cuboctahedra, edges with six equivalent Zr(1)Zr12 cuboctahedra, faces with six equivalent Tb(1)Tb6Zr6 cuboctahedra, faces with six equivalent Zr(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(2)Tb3Zr9 cuboctahedra.
TbZr3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. Tb(1) is bonded to six equivalent Tb(1) and six equivalent Zr(2) atoms to form TbTb6Zr6 cuboctahedra that share corners with six equivalent Tb(1)Tb6Zr6 cuboctahedra, corners with twelve equivalent Zr(1)Zr12 cuboctahedra, edges with six equivalent Tb(1)Tb6Zr6 cuboctahedra, edges with twelve equivalent Zr(2)Tb3Zr9 cuboctahedra, faces with two equivalent Zr(1)Zr12 cuboctahedra, faces with six equivalent Tb(1)Tb6Zr6 cuboctahedra, and faces with twelve equivalent Zr(2)Tb3Zr9 cuboctahedra. All Tb(1)-Tb(1) bond lengths are 3.32 Å. All Tb(1)-Zr(2) bond lengths are 3.37 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Zr(1) and six equivalent Zr(2) atoms to form ZrZr12 cuboctahedra that share corners with six equivalent Zr(1)Zr12 cuboctahedra, corners with twelve equivalent Tb(1)Tb6Zr6 cuboctahedra, edges with six equivalent Zr(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(2)Tb3Zr9 cuboctahedra, faces with two equivalent Tb(1)Tb6Zr6 cuboctahedra, faces with six equivalent Zr(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(2)Tb3Zr9 cuboctahedra. All Zr(1)-Zr(1) bond lengths are 3.32 Å. All Zr(1)-Zr(2) bond lengths are 3.16 Å. In the second Zr site, Zr(2) is bonded to three equivalent Tb(1), three equivalent Zr(1), and six equivalent Zr(2) atoms to form ZrTb3Zr9 cuboctahedra that share corners with eighteen equivalent Zr(2)Tb3Zr9 cuboctahedra, edges with six equivalent Tb(1)Tb6Zr6 cuboctahedra, edges with six equivalent Zr(2)Tb3Zr9 cuboctahedra, edges with six equivalent Zr(1)Zr12 cuboctahedra, faces with six equivalent Tb(1)Tb6Zr6 cuboctahedra, faces with six equivalent Zr(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(2)Tb3Zr9 cuboctahedra. All Zr(2)-Zr(2) bond lengths are 3.32 Å.