LiHo4La4O12 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(11), one O(12), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ho(1)O6 octahedra,  a cornercorner with one Ho(2)O6 octahedra,  a cornercorner with one Ho(3)O6 octahedra, and  an edgeedge with one Ho(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-74°. There are four inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form HoO6 octahedra that share corners with two equivalent Ho(2)O6 octahedra, corners with four equivalent Ho(3)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the second Ho site, Ho(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form HoO6 octahedra that share corners with two equivalent Ho(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the third Ho site, Ho(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form HoO6 octahedra that share corners with four equivalent Ho(1)O6 octahedra and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-44°. In the fourth Ho site, Ho(4) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(9) atom. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1), one Ho(2), one La(2), and one La(4) atom to form distorted OLa2Ho2 trigonal pyramids that share  a cornercorner with one O(2)La2Ho2 tetrahedra, corners with two equivalent O(7)La2Ho2 tetrahedra,  a cornercorner with one O(3)La3Ho2 trigonal bipyramid,  an edgeedge with one O(2)La2Ho2 tetrahedra, and  an edgeedge with one O(3)La3Ho2 trigonal bipyramid. In the second O site, O(2) is bonded to one Ho(2), one Ho(4), one La(2), and one La(4) atom to form distorted OLa2Ho2 tetrahedra that share corners with three equivalent O(7)La2Ho2 tetrahedra,  a cornercorner with one O(1)La2Ho2 trigonal pyramid,  an edgeedge with one O(3)La3Ho2 trigonal bipyramid, and  an edgeedge with one O(1)La2Ho2 trigonal pyramid. In the third O site, O(3) is bonded to one Ho(1), one Ho(3), one La(1), one La(2), and one La(4) atom to form a mixture of distorted corner and edge-sharing OLa3Ho2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ho(2), one Ho(4), one La(1), one La(2), and one La(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(1), one La(2), and one La(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ho(3), one Ho(4), one La(1), and one La(3) atom. In the seventh O site, O(7) is bonded to one Ho(3), one Ho(4), one La(2), and one La(4) atom to form distorted OLa2Ho2 tetrahedra that share corners with three equivalent O(2)La2Ho2 tetrahedra, corners with three equivalent O(3)La3Ho2 trigonal bipyramids, and corners with two equivalent O(1)La2Ho2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(3), one La(2), and one La(4) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(1), one Ho(2), one Ho(4), one La(2), one La(3), and one La(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(1), one La(3), and one La(4) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Li(1), one Ho(2), one Ho(4), one La(1), one La(3), and one La(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ho(1), one Ho(2), one La(1), and one La(3) atom.
LiHo4La4O12 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(11), one O(12), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ho(1)O6 octahedra,  a cornercorner with one Ho(2)O6 octahedra,  a cornercorner with one Ho(3)O6 octahedra, and  an edgeedge with one Ho(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-74°. The Li(1)-O(11) bond length is 1.97 Å. The Li(1)-O(12) bond length is 1.88 Å. The Li(1)-O(6) bond length is 1.95 Å. The Li(1)-O(9) bond length is 2.02 Å. There are four inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form HoO6 octahedra that share corners with two equivalent Ho(2)O6 octahedra, corners with four equivalent Ho(3)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. The Ho(1)-O(1) bond length is 2.36 Å. The Ho(1)-O(10) bond length is 2.27 Å. The Ho(1)-O(12) bond length is 2.36 Å. The Ho(1)-O(3) bond length is 2.29 Å. The Ho(1)-O(5) bond length is 2.29 Å. The Ho(1)-O(8) bond length is 2.23 Å. In the second Ho site, Ho(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form HoO6 octahedra that share corners with two equivalent Ho(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. The Ho(2)-O(1) bond length is 2.26 Å. The Ho(2)-O(11) bond length is 2.29 Å. The Ho(2)-O(12) bond length is 2.34 Å. The Ho(2)-O(2) bond length is 2.31 Å. The Ho(2)-O(4) bond length is 2.25 Å. The Ho(2)-O(9) bond length is 2.31 Å. In the third Ho site, Ho(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form HoO6 octahedra that share corners with four equivalent Ho(1)O6 octahedra and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-44°. The Ho(3)-O(10) bond length is 2.27 Å. The Ho(3)-O(3) bond length is 2.31 Å. The Ho(3)-O(5) bond length is 2.29 Å. The Ho(3)-O(6) bond length is 2.36 Å. The Ho(3)-O(7) bond length is 2.29 Å. The Ho(3)-O(8) bond length is 2.23 Å. In the fourth Ho site, Ho(4) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom. The Ho(4)-O(11) bond length is 2.53 Å. The Ho(4)-O(2) bond length is 2.19 Å. The Ho(4)-O(4) bond length is 2.19 Å. The Ho(4)-O(6) bond length is 2.41 Å. The Ho(4)-O(7) bond length is 2.19 Å. The Ho(4)-O(9) bond length is 2.27 Å. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom. The La(1)-O(10) bond length is 2.39 Å. The La(1)-O(11) bond length is 2.78 Å. The La(1)-O(12) bond length is 2.48 Å. The La(1)-O(3) bond length is 2.63 Å. The La(1)-O(4) bond length is 2.71 Å. The La(1)-O(5) bond length is 2.58 Å. The La(1)-O(6) bond length is 2.48 Å. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. The La(2)-O(1) bond length is 2.53 Å. The La(2)-O(2) bond length is 2.61 Å. The La(2)-O(3) bond length is 2.77 Å. The La(2)-O(4) bond length is 3.26 Å. The La(2)-O(5) bond length is 3.08 Å. The La(2)-O(7) bond length is 2.38 Å. The La(2)-O(8) bond length is 2.37 Å. The La(2)-O(9) bond length is 2.59 Å. In the third La site, La(3) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(9) atom. The La(3)-O(10) bond length is 2.85 Å. The La(3)-O(11) bond length is 2.57 Å. The La(3)-O(12) bond length is 2.60 Å. The La(3)-O(4) bond length is 2.40 Å. The La(3)-O(5) bond length is 2.37 Å. The La(3)-O(6) bond length is 2.50 Å. The La(3)-O(9) bond length is 3.04 Å. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. The La(4)-O(1) bond length is 2.37 Å. The La(4)-O(10) bond length is 2.81 Å. The La(4)-O(11) bond length is 3.23 Å. The La(4)-O(2) bond length is 2.47 Å. The La(4)-O(3) bond length is 2.47 Å. The La(4)-O(7) bond length is 2.52 Å. The La(4)-O(8) bond length is 2.69 Å. The La(4)-O(9) bond length is 2.88 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1), one Ho(2), one La(2), and one La(4) atom to form distorted OLa2Ho2 trigonal pyramids that share  a cornercorner with one O(2)La2Ho2 tetrahedra, corners with two equivalent O(7)La2Ho2 tetrahedra,  a cornercorner with one O(3)La3Ho2 trigonal bipyramid,  an edgeedge with one O(2)La2Ho2 tetrahedra, and  an edgeedge with one O(3)La3Ho2 trigonal bipyramid. In the second O site, O(2) is bonded to one Ho(2), one Ho(4), one La(2), and one La(4) atom to form distorted OLa2Ho2 tetrahedra that share corners with three equivalent O(7)La2Ho2 tetrahedra,  a cornercorner with one O(1)La2Ho2 trigonal pyramid,  an edgeedge with one O(3)La3Ho2 trigonal bipyramid, and  an edgeedge with one O(1)La2Ho2 trigonal pyramid. In the third O site, O(3) is bonded to one Ho(1), one Ho(3), one La(1), one La(2), and one La(4) atom to form a mixture of distorted corner and edge-sharing OLa3Ho2 trigonal bipyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ho(2), one Ho(4), one La(1), one La(2), and one La(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(1), one La(2), and one La(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ho(3), one Ho(4), one La(1), and one La(3) atom. In the seventh O site, O(7) is bonded to one Ho(3), one Ho(4), one La(2), and one La(4) atom to form distorted OLa2Ho2 tetrahedra that share corners with three equivalent O(2)La2Ho2 tetrahedra, corners with three equivalent O(3)La3Ho2 trigonal bipyramids, and corners with two equivalent O(1)La2Ho2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(3), one La(2), and one La(4) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(1), one Ho(2), one Ho(4), one La(2), one La(3), and one La(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(1), one La(3), and one La(4) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Li(1), one Ho(2), one Ho(4), one La(1), one La(3), and one La(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), one Ho(1), one Ho(2), one La(1), and one La(3) atom.