Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent Fe(1), two equivalent Sn(1), and six equivalent Sn(2) atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to one Zr(1), six equivalent Fe(1), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Fe(1) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms.
Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent Fe(1), two equivalent Sn(1), and six equivalent Sn(2) atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. All Zr(1)-Fe(1) bond lengths are 3.47 Å. Both Zr(1)-Sn(1) bond lengths are 2.98 Å. All Zr(1)-Sn(2) bond lengths are 3.10 Å. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. All Fe(1)-Fe(1) bond lengths are 2.69 Å. Both Fe(1)-Sn(1) bond lengths are 2.79 Å. Both Fe(1)-Sn(2) bond lengths are 2.69 Å. Both Fe(1)-Sn(3) bond lengths are 2.73 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to one Zr(1), six equivalent Fe(1), and one Sn(1) atom. The Sn(1)-Sn(1) bond length is 2.94 Å. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Fe(1) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms.