LiHo2Ta2O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share edges with two equivalent Ta(2)O6 octahedra. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ho site, Ho(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted TaO6 octahedra that share edges with two equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ho(1), one Ho(2), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Ho(2), and one Ta(2) atom.
LiHo2Ta2O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share edges with two equivalent Ta(2)O6 octahedra. Both Li(1)-O(2) bond lengths are 1.98 Å. Both Li(1)-O(4) bond lengths are 1.81 Å. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ho(1)-O(1) bond lengths are 2.34 Å. Both Ho(1)-O(2) bond lengths are 2.52 Å. Both Ho(1)-O(3) bond lengths are 2.32 Å. Both Ho(1)-O(4) bond lengths are 2.48 Å. In the second Ho site, Ho(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ho(2)-O(1) bond lengths are 2.57 Å. Both Ho(2)-O(2) bond lengths are 2.38 Å. Both Ho(2)-O(3) bond lengths are 2.30 Å. Both Ho(2)-O(4) bond lengths are 2.31 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Ta(1)-O(1) bond lengths are 2.12 Å. Both Ta(1)-O(2) bond lengths are 2.29 Å. Both Ta(1)-O(3) bond lengths are 1.90 Å. In the second Ta site, Ta(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted TaO6 octahedra that share edges with two equivalent Li(1)O4 tetrahedra. Both Ta(2)-O(1) bond lengths are 2.14 Å. Both Ta(2)-O(2) bond lengths are 2.04 Å. Both Ta(2)-O(4) bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ho(1), one Ho(2), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Ho(2), and one Ta(2) atom.