K3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Zr(1) atoms to form distorted KK8Zr4 cuboctahedra that share corners with twelve equivalent K(1)K8Zr4 cuboctahedra, edges with eight equivalent K(1)K8Zr4 cuboctahedra, edges with eight equivalent Zr(1)K12 cuboctahedra, faces with four equivalent Zr(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Zr4 cuboctahedra. In the second K site, K(2) is bonded in a distorted square co-planar geometry to eight equivalent K(1) and four equivalent Zr(1) atoms. Zr(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form ZrK12 cuboctahedra that share corners with four equivalent Zr(1)K12 cuboctahedra, edges with eight equivalent Zr(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Zr4 cuboctahedra, faces with four equivalent Zr(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Zr4 cuboctahedra.
K3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Zr(1) atoms to form distorted KK8Zr4 cuboctahedra that share corners with twelve equivalent K(1)K8Zr4 cuboctahedra, edges with eight equivalent K(1)K8Zr4 cuboctahedra, edges with eight equivalent Zr(1)K12 cuboctahedra, faces with four equivalent Zr(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Zr4 cuboctahedra. All K(1)-K(1) bond lengths are 4.08 Å. All K(1)-K(2) bond lengths are 4.24 Å. All K(1)-Zr(1) bond lengths are 4.24 Å. In the second K site, K(2) is bonded in a distorted square co-planar geometry to eight equivalent K(1) and four equivalent Zr(1) atoms. All K(2)-Zr(1) bond lengths are 4.08 Å. Zr(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form ZrK12 cuboctahedra that share corners with four equivalent Zr(1)K12 cuboctahedra, edges with eight equivalent Zr(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Zr4 cuboctahedra, faces with four equivalent Zr(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Zr4 cuboctahedra.