CaZn3 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 10-coordinate geometry to six equivalent Zn(1) and eight equivalent Zn(2) atoms. In the second Ca site, Ca(1) is bonded in a 10-coordinate geometry to six equivalent Zn(1) and eight equivalent Zn(2) atoms. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 14-coordinate geometry to six Ca(1,1) and eight equivalent Zn(2) atoms. In the second Zn site, Zn(2) is bonded to four Ca(1,1) and four equivalent Zn(1) atoms to form a mixture of distorted edge, corner, and face-sharing ZnCa4Zn4 tetrahedra.
CaZn3 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 10-coordinate geometry to six equivalent Zn(1) and eight equivalent Zn(2) atoms. There are two shorter (3.12 Å) and four longer (3.51 Å) Ca(1)-Zn(1) bond lengths. All Ca(1)-Zn(2) bond lengths are 2.93 Å. In the second Ca site, Ca(1) is bonded in a 10-coordinate geometry to six equivalent Zn(1) and eight equivalent Zn(2) atoms. There are two shorter (3.12 Å) and four longer (3.51 Å) Ca(1)-Zn(1) bond lengths. All Ca(1)-Zn(2) bond lengths are 2.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 14-coordinate geometry to six Ca(1,1) and eight equivalent Zn(2) atoms. All Zn(1)-Zn(2) bond lengths are 2.93 Å. In the second Zn site, Zn(2) is bonded to four Ca(1,1) and four equivalent Zn(1) atoms to form a mixture of distorted edge, corner, and face-sharing ZnCa4Zn4 tetrahedra.