LiHoSn crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to two equivalent Ho(2), four equivalent Ho(1), one Sn(2), and three equivalent Sn(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to six equivalent Ho(1), one Sn(2), and three equivalent Sn(1) atoms. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Li(1), two equivalent Sn(2), and four equivalent Sn(1) atoms. In the second Ho site, Ho(2) is bonded in a 12-coordinate geometry to six equivalent Li(1) and six equivalent Sn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to one Li(2), three equivalent Li(1), two equivalent Ho(2), and four equivalent Ho(1) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to one Li(2), three equivalent Li(1), and six equivalent Ho(1) atoms.
LiHoSn crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to two equivalent Ho(2), four equivalent Ho(1), one Sn(2), and three equivalent Sn(1) atoms. There is one shorter (3.09 Å) and one longer (3.43 Å) Li(1)-Ho(2) bond length. There are two shorter (3.15 Å) and two longer (3.37 Å) Li(1)-Ho(1) bond lengths. The Li(1)-Sn(2) bond length is 2.68 Å. There are two shorter (2.72 Å) and one longer (3.21 Å) Li(1)-Sn(1) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to six equivalent Ho(1), one Sn(2), and three equivalent Sn(1) atoms. There are three shorter (3.15 Å) and three longer (3.42 Å) Li(2)-Ho(1) bond lengths. The Li(2)-Sn(2) bond length is 3.00 Å. All Li(2)-Sn(1) bond lengths are 2.71 Å. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 12-coordinate geometry to two equivalent Li(2), four equivalent Li(1), two equivalent Sn(2), and four equivalent Sn(1) atoms. There is one shorter (3.16 Å) and one longer (3.34 Å) Ho(1)-Sn(2) bond length. There are two shorter (3.22 Å) and two longer (3.27 Å) Ho(1)-Sn(1) bond lengths. In the second Ho site, Ho(2) is bonded in a 12-coordinate geometry to six equivalent Li(1) and six equivalent Sn(1) atoms. There are three shorter (3.17 Å) and three longer (3.32 Å) Ho(2)-Sn(1) bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to one Li(2), three equivalent Li(1), two equivalent Ho(2), and four equivalent Ho(1) atoms. In the second Sn site, Sn(2) is bonded in a 10-coordinate geometry to one Li(2), three equivalent Li(1), and six equivalent Ho(1) atoms.