LiHo(WO4)2 crystallizes in the monoclinic P2/c space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ho(1)O6 octahedra and corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-73°. Ho(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted HoO6 octahedra that share corners with eight equivalent W(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-61°. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted WO6 octahedra that share corners with four equivalent Ho(1)O6 octahedra, corners with three equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ho(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ho(1), and one W(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ho(1) and two equivalent W(1) atoms.
LiHo(WO4)2 crystallizes in the monoclinic P2/c space group. Li(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ho(1)O6 octahedra and corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-73°. Both Li(1)-O(2) bond lengths are 2.17 Å. Both Li(1)-O(3) bond lengths are 2.04 Å. Ho(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted HoO6 octahedra that share corners with eight equivalent W(1)O6 octahedra and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 47-61°. Both Ho(1)-O(1) bond lengths are 2.23 Å. Both Ho(1)-O(2) bond lengths are 2.34 Å. Both Ho(1)-O(4) bond lengths are 2.26 Å. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted WO6 octahedra that share corners with four equivalent Ho(1)O6 octahedra, corners with three equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. The W(1)-O(1) bond length is 1.82 Å. The W(1)-O(2) bond length is 1.82 Å. There is one shorter (1.91 Å) and one longer (2.21 Å) W(1)-O(3) bond length. There is one shorter (2.00 Å) and one longer (2.12 Å) W(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ho(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Ho(1), and one W(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent W(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ho(1) and two equivalent W(1) atoms.