CaZn3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to two equivalent Zn(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to two equivalent Ca(2), one Zn(2), one Zn(3), one Zn(4), and two equivalent Zn(1) atoms. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Ca(2), three equivalent Zn(1), and three equivalent Zn(3) atoms. In the third Zn site, Zn(3) is bonded in a 2-coordinate geometry to two equivalent Ca(2), two equivalent Zn(1), and two equivalent Zn(2) atoms. In the fourth Zn site, Zn(4) is bonded in a linear geometry to two equivalent Ca(1) and six equivalent Zn(1) atoms.
CaZn3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a linear geometry to two equivalent Zn(4) atoms. Both Ca(1)-Zn(4) bond lengths are 2.44 Å. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. Both Ca(2)-Zn(2) bond lengths are 3.19 Å. Both Ca(2)-Zn(3) bond lengths are 2.87 Å. All Ca(2)-Zn(1) bond lengths are 3.44 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 7-coordinate geometry to two equivalent Ca(2), one Zn(2), one Zn(3), one Zn(4), and two equivalent Zn(1) atoms. The Zn(1)-Zn(2) bond length is 2.60 Å. The Zn(1)-Zn(3) bond length is 2.58 Å. The Zn(1)-Zn(4) bond length is 2.66 Å. Both Zn(1)-Zn(1) bond lengths are 2.67 Å. In the second Zn site, Zn(2) is bonded in a 9-coordinate geometry to three equivalent Ca(2), three equivalent Zn(1), and three equivalent Zn(3) atoms. All Zn(2)-Zn(3) bond lengths are 2.82 Å. In the third Zn site, Zn(3) is bonded in a 2-coordinate geometry to two equivalent Ca(2), two equivalent Zn(1), and two equivalent Zn(2) atoms. In the fourth Zn site, Zn(4) is bonded in a linear geometry to two equivalent Ca(1) and six equivalent Zn(1) atoms.