U3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to four equivalent U(1), four equivalent U(2), and four equivalent Zr(1) atoms to form UZr4U8 cuboctahedra that share corners with twelve equivalent U(1)Zr4U8 cuboctahedra, edges with eight equivalent U(1)Zr4U8 cuboctahedra, edges with eight equivalent U(2)Zr4U8 cuboctahedra, edges with eight equivalent Zr(1)U12 cuboctahedra, faces with four equivalent U(2)Zr4U8 cuboctahedra, faces with four equivalent Zr(1)U12 cuboctahedra, and faces with ten equivalent U(1)Zr4U8 cuboctahedra. In the second U site, U(2) is bonded to eight equivalent U(1) and four equivalent Zr(1) atoms to form distorted UZr4U8 cuboctahedra that share corners with four equivalent U(2)Zr4U8 cuboctahedra, corners with eight equivalent Zr(1)U12 cuboctahedra, edges with eight equivalent U(2)Zr4U8 cuboctahedra, edges with sixteen equivalent U(1)Zr4U8 cuboctahedra, faces with four equivalent U(2)Zr4U8 cuboctahedra, faces with six equivalent Zr(1)U12 cuboctahedra, and faces with eight equivalent U(1)Zr4U8 cuboctahedra. Zr(1) is bonded to four equivalent U(2) and eight equivalent U(1) atoms to form ZrU12 cuboctahedra that share corners with four equivalent Zr(1)U12 cuboctahedra, corners with eight equivalent U(2)Zr4U8 cuboctahedra, edges with eight equivalent Zr(1)U12 cuboctahedra, edges with sixteen equivalent U(1)Zr4U8 cuboctahedra, faces with four equivalent Zr(1)U12 cuboctahedra, faces with six equivalent U(2)Zr4U8 cuboctahedra, and faces with eight equivalent U(1)Zr4U8 cuboctahedra.
U3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent U sites. In the first U site, U(1) is bonded to four equivalent U(1), four equivalent U(2), and four equivalent Zr(1) atoms to form UZr4U8 cuboctahedra that share corners with twelve equivalent U(1)Zr4U8 cuboctahedra, edges with eight equivalent U(1)Zr4U8 cuboctahedra, edges with eight equivalent U(2)Zr4U8 cuboctahedra, edges with eight equivalent Zr(1)U12 cuboctahedra, faces with four equivalent U(2)Zr4U8 cuboctahedra, faces with four equivalent Zr(1)U12 cuboctahedra, and faces with ten equivalent U(1)Zr4U8 cuboctahedra. All U(1)-U(1) bond lengths are 2.98 Å. All U(1)-U(2) bond lengths are 3.22 Å. All U(1)-Zr(1) bond lengths are 3.22 Å. In the second U site, U(2) is bonded to eight equivalent U(1) and four equivalent Zr(1) atoms to form distorted UZr4U8 cuboctahedra that share corners with four equivalent U(2)Zr4U8 cuboctahedra, corners with eight equivalent Zr(1)U12 cuboctahedra, edges with eight equivalent U(2)Zr4U8 cuboctahedra, edges with sixteen equivalent U(1)Zr4U8 cuboctahedra, faces with four equivalent U(2)Zr4U8 cuboctahedra, faces with six equivalent Zr(1)U12 cuboctahedra, and faces with eight equivalent U(1)Zr4U8 cuboctahedra. All U(2)-Zr(1) bond lengths are 2.98 Å. Zr(1) is bonded to four equivalent U(2) and eight equivalent U(1) atoms to form ZrU12 cuboctahedra that share corners with four equivalent Zr(1)U12 cuboctahedra, corners with eight equivalent U(2)Zr4U8 cuboctahedra, edges with eight equivalent Zr(1)U12 cuboctahedra, edges with sixteen equivalent U(1)Zr4U8 cuboctahedra, faces with four equivalent Zr(1)U12 cuboctahedra, faces with six equivalent U(2)Zr4U8 cuboctahedra, and faces with eight equivalent U(1)Zr4U8 cuboctahedra.