The material structure described by MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(3) and one O(5) atom. S(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one H(1) and one S(1) atom. 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 non-coplanar geometry to one Mn(1), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one H(2) and one S(1) atom. is represented by the CIF card [CIF]
data_MnH4(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.986
_cell_length_b   5.151
_cell_length_c   5.804
_cell_angle_alpha   76.616
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   377.684
_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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.303  0.498  0.084  1.0
  H  H3  1  0.197  0.998  0.084  1.0
  H  H4  1  0.360  0.318  0.317  1.0
  H  H5  1  0.140  0.818  0.317  1.0
  H  H6  1  0.860  0.182  0.683  1.0
  H  H7  1  0.640  0.682  0.683  1.0
  H  H8  1  0.803  0.002  0.916  1.0
  H  H9  1  0.697  0.502  0.916  1.0
  S  S10  1  0.882  0.436  0.219  1.0
  S  S11  1  0.618  0.936  0.219  1.0
  S  S12  1  0.382  0.064  0.781  1.0
  S  S13  1  0.118  0.564  0.781  1.0
  O  O14  1  0.318  0.007  0.992  1.0
  O  O15  1  0.182  0.507  0.992  1.0
  O  O16  1  0.540  0.160  0.211  1.0
  O  O17  1  0.370  0.473  0.175  1.0
  O  O18  1  0.944  0.180  0.236  1.0
  O  O19  1  0.960  0.660  0.211  1.0
  O  O20  1  0.130  0.973  0.175  1.0
  O  O21  1  0.556  0.680  0.236  1.0
  O  O22  1  0.827  0.398  0.443  1.0
  O  O23  1  0.327  0.102  0.557  1.0
  O  O24  1  0.673  0.898  0.443  1.0
  O  O25  1  0.173  0.602  0.557  1.0
  O  O26  1  0.444  0.320  0.764  1.0
  O  O27  1  0.870  0.027  0.825  1.0
  O  O28  1  0.040  0.340  0.789  1.0
  O  O29  1  0.056  0.820  0.764  1.0
  O  O30  1  0.630  0.527  0.825  1.0
  O  O31  1  0.460  0.840  0.789  1.0
  O  O32  1  0.818  0.493  0.008  1.0
  O  O33  1  0.682  0.993  0.008  1.0
[/CIF]
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The material structure described by MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent S(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(3) and one O(5) atom. S(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one H(1) and one S(1) atom. 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 non-coplanar geometry to one Mn(1), one H(1), and one H(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one H(2) and one S(1) atom. is represented by the CIF card [CIF]
data_MnH4(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.986
_cell_length_b   5.151
_cell_length_c   5.804
_cell_angle_alpha   76.616
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   377.684
_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
  Mn  Mn0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.303  0.498  0.084  1.0
  H  H3  1  0.197  0.998  0.084  1.0
  H  H4  1  0.360  0.318  0.317  1.0
  H  H5  1  0.140  0.818  0.317  1.0
  H  H6  1  0.860  0.182  0.683  1.0
  H  H7  1  0.640  0.682  0.683  1.0
  H  H8  1  0.803  0.002  0.916  1.0
  H  H9  1  0.697  0.502  0.916  1.0
  S  S10  1  0.882  0.436  0.219  1.0
  S  S11  1  0.618  0.936  0.219  1.0
  S  S12  1  0.382  0.064  0.781  1.0
  S  S13  1  0.118  0.564  0.781  1.0
  O  O14  1  0.318  0.007  0.992  1.0
  O  O15  1  0.182  0.507  0.992  1.0
  O  O16  1  0.540  0.160  0.211  1.0
  O  O17  1  0.370  0.473  0.175  1.0
  O  O18  1  0.944  0.180  0.236  1.0
  O  O19  1  0.960  0.660  0.211  1.0
  O  O20  1  0.130  0.973  0.175  1.0
  O  O21  1  0.556  0.680  0.236  1.0
  O  O22  1  0.827  0.398  0.443  1.0
  O  O23  1  0.327  0.102  0.557  1.0
  O  O24  1  0.673  0.898  0.443  1.0
  O  O25  1  0.173  0.602  0.557  1.0
  O  O26  1  0.444  0.320  0.764  1.0
  O  O27  1  0.870  0.027  0.825  1.0
  O  O28  1  0.040  0.340  0.789  1.0
  O  O29  1  0.056  0.820  0.764  1.0
  O  O30  1  0.630  0.527  0.825  1.0
  O  O31  1  0.460  0.840  0.789  1.0
  O  O32  1  0.818  0.493  0.008  1.0
  O  O33  1  0.682  0.993  0.008  1.0
[/CIF]
.