The structure described by NiH2SO5 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. H(1) is bonded in a single-bond geometry to one O(2) and one O(3) atom. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one H(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Ni(1) and two equivalent H(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.137
_cell_length_c   7.489
_cell_angle_alpha   72.720
_cell_angle_beta   72.720
_cell_angle_gamma   96.290
_symmetry_Int_Tables_number   1
_cell_volume   175.912
_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
  Ni  Ni0  1  0.000  0.500  0.500  1.0
  Ni  Ni1  1  0.500  0.000  0.000  1.0
  H  H2  1  0.629  0.544  0.797  1.0
  H  H3  1  0.456  0.371  0.703  1.0
  H  H4  1  0.371  0.456  0.203  1.0
  H  H5  1  0.544  0.629  0.297  1.0
  S  S6  1  0.093  0.907  0.750  1.0
  S  S7  1  0.907  0.093  0.250  1.0
  O  O8  1  0.223  0.817  0.903  1.0
  O  O9  1  0.183  0.777  0.597  1.0
  O  O10  1  0.777  0.183  0.097  1.0
  O  O11  1  0.817  0.223  0.403  1.0
  O  O12  1  0.178  0.220  0.656  1.0
  O  O13  1  0.780  0.822  0.844  1.0
  O  O14  1  0.822  0.780  0.344  1.0
  O  O15  1  0.220  0.178  0.156  1.0
  O  O16  1  0.618  0.382  0.750  1.0
  O  O17  1  0.382  0.618  0.250  1.0
[/CIF]
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The structure described by NiH2SO5 crystallizes in the monoclinic C2/c space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. H(1) is bonded in a single-bond geometry to one O(2) and one O(3) atom. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one H(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Ni(1) and two equivalent H(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.137
_cell_length_c   7.489
_cell_angle_alpha   72.720
_cell_angle_beta   72.720
_cell_angle_gamma   96.290
_symmetry_Int_Tables_number   1
_cell_volume   175.912
_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
  Ni  Ni0  1  0.000  0.500  0.500  1.0
  Ni  Ni1  1  0.500  0.000  0.000  1.0
  H  H2  1  0.629  0.544  0.797  1.0
  H  H3  1  0.456  0.371  0.703  1.0
  H  H4  1  0.371  0.456  0.203  1.0
  H  H5  1  0.544  0.629  0.297  1.0
  S  S6  1  0.093  0.907  0.750  1.0
  S  S7  1  0.907  0.093  0.250  1.0
  O  O8  1  0.223  0.817  0.903  1.0
  O  O9  1  0.183  0.777  0.597  1.0
  O  O10  1  0.777  0.183  0.097  1.0
  O  O11  1  0.817  0.223  0.403  1.0
  O  O12  1  0.178  0.220  0.656  1.0
  O  O13  1  0.780  0.822  0.844  1.0
  O  O14  1  0.822  0.780  0.344  1.0
  O  O15  1  0.220  0.178  0.156  1.0
  O  O16  1  0.618  0.382  0.750  1.0
  O  O17  1  0.382  0.618  0.250  1.0
[/CIF]
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