Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to eight equivalent Ca(2) and four equivalent Zn(1) atoms. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1), four equivalent Ca(2), and four equivalent Zn(1) atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent Ca(2)Ca8Zn4 cuboctahedra, edges with eight equivalent Ca(2)Ca8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Ca12 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with ten equivalent Ca(2)Ca8Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Ca(1) and eight equivalent Ca(2) atoms to form ZnCa12 cuboctahedra that share corners with four equivalent Zn(1)Ca12 cuboctahedra, edges with eight equivalent Zn(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(2)Ca8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with eight equivalent Ca(2)Ca8Zn4 cuboctahedra.
Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to eight equivalent Ca(2) and four equivalent Zn(1) atoms. All Ca(1)-Ca(2) bond lengths are 3.64 Å. All Ca(1)-Zn(1) bond lengths are 3.55 Å. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1), four equivalent Ca(2), and four equivalent Zn(1) atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent Ca(2)Ca8Zn4 cuboctahedra, edges with eight equivalent Ca(2)Ca8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Ca12 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with ten equivalent Ca(2)Ca8Zn4 cuboctahedra. All Ca(2)-Ca(2) bond lengths are 3.55 Å. All Ca(2)-Zn(1) bond lengths are 3.64 Å. Zn(1) is bonded to four equivalent Ca(1) and eight equivalent Ca(2) atoms to form ZnCa12 cuboctahedra that share corners with four equivalent Zn(1)Ca12 cuboctahedra, edges with eight equivalent Zn(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(2)Ca8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with eight equivalent Ca(2)Ca8Zn4 cuboctahedra.