LiCoHSO5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form LiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. Co(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form CoO6 octahedra that share corners with four equivalent Co(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. H(1) is bonded in a single-bond geometry to one O(1) atom. S(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a trigonal planar geometry to two equivalent Li(1) and one S(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Co(1) and one H(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one S(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one S(1) atom.
LiCoHSO5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form LiO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(4) bond length is 1.96 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Li(1)-O(5) bond length. Co(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form CoO6 octahedra that share corners with four equivalent Co(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-56°. The Co(1)-O(3) bond length is 2.20 Å. There is one shorter (2.18 Å) and one longer (2.25 Å) Co(1)-O(2) bond length. There are a spread of Co(1)-O(1) bond distances ranging from 2.04-2.12 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. S(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. The S(1)-O(2) bond length is 1.51 Å. The S(1)-O(3) bond length is 1.49 Å. The S(1)-O(4) bond length is 1.48 Å. The S(1)-O(5) bond length is 1.49 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a trigonal planar geometry to two equivalent Li(1) and one S(1) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Co(1) and one H(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one S(1) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Co(1), and one S(1) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one S(1) atom.