The structure described by 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. is represented by the CIF card [CIF]
data_LiFeHSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.462
_cell_length_b   7.349
_cell_length_c   9.512
_cell_angle_alpha   70.646
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.245
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.426  0.681  0.081  1.0
  Li  Li1  1  0.926  0.819  0.919  1.0
  Li  Li2  1  0.574  0.319  0.919  1.0
  Li  Li3  1  0.074  0.181  0.081  1.0
  Fe  Fe4  1  0.763  0.872  0.555  1.0
  Fe  Fe5  1  0.263  0.628  0.445  1.0
  Fe  Fe6  1  0.237  0.128  0.445  1.0
  Fe  Fe7  1  0.737  0.372  0.555  1.0
  H  H8  1  0.496  0.407  0.327  1.0
  H  H9  1  0.996  0.093  0.673  1.0
  H  H10  1  0.504  0.593  0.673  1.0
  H  H11  1  0.004  0.907  0.327  1.0
  S  S12  1  0.068  0.510  0.791  1.0
  S  S13  1  0.568  0.990  0.209  1.0
  S  S14  1  0.932  0.490  0.209  1.0
  S  S15  1  0.432  0.010  0.791  1.0
  O  O16  1  0.924  0.126  0.573  1.0
  O  O17  1  0.424  0.374  0.427  1.0
  O  O18  1  0.076  0.874  0.427  1.0
  O  O19  1  0.576  0.626  0.573  1.0
  O  O20  1  0.435  0.963  0.650  1.0
  O  O21  1  0.935  0.537  0.350  1.0
  O  O22  1  0.565  0.037  0.350  1.0
  O  O23  1  0.065  0.463  0.650  1.0
  O  O24  1  0.549  0.201  0.762  1.0
  O  O25  1  0.049  0.299  0.238  1.0
  O  O26  1  0.451  0.799  0.238  1.0
  O  O27  1  0.951  0.701  0.762  1.0
  O  O28  1  0.679  0.485  0.159  1.0
  O  O29  1  0.179  0.015  0.841  1.0
  O  O30  1  0.321  0.515  0.841  1.0
  O  O31  1  0.821  0.985  0.159  1.0
  O  O32  1  0.427  0.136  0.094  1.0
  O  O33  1  0.927  0.364  0.906  1.0
  O  O34  1  0.573  0.864  0.906  1.0
  O  O35  1  0.073  0.636  0.094  1.0
[/CIF]
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The structure described by 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. is represented by the CIF card [CIF]
data_LiFeHSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.462
_cell_length_b   7.349
_cell_length_c   9.512
_cell_angle_alpha   70.646
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.245
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.426  0.681  0.081  1.0
  Li  Li1  1  0.926  0.819  0.919  1.0
  Li  Li2  1  0.574  0.319  0.919  1.0
  Li  Li3  1  0.074  0.181  0.081  1.0
  Fe  Fe4  1  0.763  0.872  0.555  1.0
  Fe  Fe5  1  0.263  0.628  0.445  1.0
  Fe  Fe6  1  0.237  0.128  0.445  1.0
  Fe  Fe7  1  0.737  0.372  0.555  1.0
  H  H8  1  0.496  0.407  0.327  1.0
  H  H9  1  0.996  0.093  0.673  1.0
  H  H10  1  0.504  0.593  0.673  1.0
  H  H11  1  0.004  0.907  0.327  1.0
  S  S12  1  0.068  0.510  0.791  1.0
  S  S13  1  0.568  0.990  0.209  1.0
  S  S14  1  0.932  0.490  0.209  1.0
  S  S15  1  0.432  0.010  0.791  1.0
  O  O16  1  0.924  0.126  0.573  1.0
  O  O17  1  0.424  0.374  0.427  1.0
  O  O18  1  0.076  0.874  0.427  1.0
  O  O19  1  0.576  0.626  0.573  1.0
  O  O20  1  0.435  0.963  0.650  1.0
  O  O21  1  0.935  0.537  0.350  1.0
  O  O22  1  0.565  0.037  0.350  1.0
  O  O23  1  0.065  0.463  0.650  1.0
  O  O24  1  0.549  0.201  0.762  1.0
  O  O25  1  0.049  0.299  0.238  1.0
  O  O26  1  0.451  0.799  0.238  1.0
  O  O27  1  0.951  0.701  0.762  1.0
  O  O28  1  0.679  0.485  0.159  1.0
  O  O29  1  0.179  0.015  0.841  1.0
  O  O30  1  0.321  0.515  0.841  1.0
  O  O31  1  0.821  0.985  0.159  1.0
  O  O32  1  0.427  0.136  0.094  1.0
  O  O33  1  0.927  0.364  0.906  1.0
  O  O34  1  0.573  0.864  0.906  1.0
  O  O35  1  0.073  0.636  0.094  1.0
[/CIF]
.