LiFeSO4OH 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 Fe(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 68°. Fe(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. 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 Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-56°. 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 Fe(1) and one H(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(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 Fe(1), and one S(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1) and one S(1) atom.
LiFeSO4OH 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 Fe(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 68°. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(4) bond length is 1.95 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Li(1)-O(5) bond length. Fe(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent S(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. The Fe(1)-O(3) bond length is 2.20 Å. There is one shorter (2.20 Å) and one longer (2.21 Å) Fe(1)-O(2) bond length. There are a spread of Fe(1)-O(1) bond distances ranging from 2.03-2.12 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.98 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 Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-56°. The S(1)-O(2) bond length is 1.49 Å. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(4) bond length is 1.47 Å. The S(1)-O(5) bond length is 1.47 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 Fe(1) and one H(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(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 Fe(1), and one S(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Li(1) and one S(1) atom.