The material structure described by MnSO4H2O crystallizes in the monoclinic C2/c space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. H(1) is bonded in a single-bond geometry to one O(1) and one O(3) atom. S(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Mn(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one H(1), and one S(1) atom. is represented by the CIF file [CIF]
data_MnH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.320
_cell_length_b   5.320
_cell_length_c   7.941
_cell_angle_alpha   105.864
_cell_angle_beta   105.864
_cell_angle_gamma   99.033
_symmetry_Int_Tables_number   1
_cell_volume   201.314
_cell_formula_units_Z   2
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
  H  H0  1  0.946  0.368  0.788  1.0
  H  H1  1  0.132  0.554  0.712  1.0
  H  H2  1  0.054  0.632  0.212  1.0
  H  H3  1  0.868  0.446  0.288  1.0
  Mn  Mn4  1  1.000  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.111  0.389  0.750  1.0
  O  O7  1  0.889  0.611  0.250  1.0
  O  O8  1  0.670  0.789  0.895  1.0
  O  O9  1  0.711  0.830  0.605  1.0
  O  O10  1  0.330  0.211  0.105  1.0
  O  O11  1  0.289  0.170  0.395  1.0
  O  O12  1  0.283  0.828  0.665  1.0
  O  O13  1  0.672  0.216  0.835  1.0
  O  O14  1  0.717  0.172  0.335  1.0
  O  O15  1  0.328  0.783  0.165  1.0
  S  S16  1  0.586  0.914  0.750  1.0
  S  S17  1  0.414  0.086  0.250  1.0
[/CIF]
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The material structure described by MnSO4H2O crystallizes in the monoclinic C2/c space group. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. H(1) is bonded in a single-bond geometry to one O(1) and one O(3) atom. S(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to two equivalent Mn(1) and two equivalent H(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one H(1), and one S(1) atom. is represented by the CIF file [CIF]
data_MnH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.320
_cell_length_b   5.320
_cell_length_c   7.941
_cell_angle_alpha   105.864
_cell_angle_beta   105.864
_cell_angle_gamma   99.033
_symmetry_Int_Tables_number   1
_cell_volume   201.314
_cell_formula_units_Z   2
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
  H  H0  1  0.946  0.368  0.788  1.0
  H  H1  1  0.132  0.554  0.712  1.0
  H  H2  1  0.054  0.632  0.212  1.0
  H  H3  1  0.868  0.446  0.288  1.0
  Mn  Mn4  1  1.000  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.111  0.389  0.750  1.0
  O  O7  1  0.889  0.611  0.250  1.0
  O  O8  1  0.670  0.789  0.895  1.0
  O  O9  1  0.711  0.830  0.605  1.0
  O  O10  1  0.330  0.211  0.105  1.0
  O  O11  1  0.289  0.170  0.395  1.0
  O  O12  1  0.283  0.828  0.665  1.0
  O  O13  1  0.672  0.216  0.835  1.0
  O  O14  1  0.717  0.172  0.335  1.0
  O  O15  1  0.328  0.783  0.165  1.0
  S  S16  1  0.586  0.914  0.750  1.0
  S  S17  1  0.414  0.086  0.250  1.0
[/CIF]
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