YMn6Sn6 crystallizes in the hexagonal P6/mmm space group. Y(1) is bonded to two equivalent Sn(3) and six equivalent Sn(2) atoms to form distorted edge-sharing YSn8 hexagonal bipyramids. Mn(1) is bonded in a 6-coordinate geometry to 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 6-coordinate geometry to six equivalent Mn(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Y(1) and six equivalent Mn(1) atoms. In the third Sn site, Sn(3) is bonded in a 8-coordinate geometry to one Y(1), six equivalent Mn(1), and one Sn(3) atom.
YMn6Sn6 crystallizes in the hexagonal P6/mmm space group. Y(1) is bonded to two equivalent Sn(3) and six equivalent Sn(2) atoms to form distorted edge-sharing YSn8 hexagonal bipyramids. Both Y(1)-Sn(3) bond lengths are 3.08 Å. All Y(1)-Sn(2) bond lengths are 3.28 Å. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. Both Mn(1)-Sn(1) bond lengths are 2.84 Å. Both Mn(1)-Sn(2) bond lengths are 2.80 Å. Both Mn(1)-Sn(3) bond lengths are 2.96 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to six equivalent Mn(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Y(1) and six equivalent Mn(1) atoms. In the third Sn site, Sn(3) is bonded in a 8-coordinate geometry to one Y(1), six equivalent Mn(1), and one Sn(3) atom. The Sn(3)-Sn(3) bond length is 3.01 Å.