The material described by CoH2SO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(5) 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 two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Co(1), one Co(2), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(2), one H(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(1), one H(2), and one S(1) atom. is represented by the CIF card [CIF]
data_CoH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   5.208
_cell_length_c   7.599
_cell_angle_alpha   106.786
_cell_angle_beta   106.786
_cell_angle_gamma   97.210
_symmetry_Int_Tables_number   1
_cell_volume   183.955
_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
  Co  Co0  1  0.000  1.000  0.500  1.0
  Co  Co1  1  0.500  0.500  0.000  1.0
  H  H2  1  0.953  0.370  0.794  1.0
  H  H3  1  0.130  0.547  0.706  1.0
  H  H4  1  0.047  0.630  0.206  1.0
  H  H5  1  0.870  0.453  0.294  1.0
  O  O6  1  0.116  0.384  0.750  1.0
  O  O7  1  0.884  0.616  0.250  1.0
  O  O8  1  0.678  0.779  0.900  1.0
  O  O9  1  0.721  0.822  0.600  1.0
  O  O10  1  0.322  0.221  0.100  1.0
  O  O11  1  0.279  0.178  0.400  1.0
  O  O12  1  0.282  0.823  0.657  1.0
  O  O13  1  0.677  0.218  0.843  1.0
  O  O14  1  0.718  0.177  0.343  1.0
  O  O15  1  0.323  0.782  0.157  1.0
  S  S16  1  0.591  0.909  0.750  1.0
  S  S17  1  0.409  0.091  0.250  1.0
[/CIF]
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The material described by CoH2SO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(5) 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 two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Co(1), one Co(2), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(2), one H(1), and one S(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Co(1), one H(2), and one S(1) atom. is represented by the CIF card [CIF]
data_CoH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   5.208
_cell_length_c   7.599
_cell_angle_alpha   106.786
_cell_angle_beta   106.786
_cell_angle_gamma   97.210
_symmetry_Int_Tables_number   1
_cell_volume   183.955
_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
  Co  Co0  1  0.000  1.000  0.500  1.0
  Co  Co1  1  0.500  0.500  0.000  1.0
  H  H2  1  0.953  0.370  0.794  1.0
  H  H3  1  0.130  0.547  0.706  1.0
  H  H4  1  0.047  0.630  0.206  1.0
  H  H5  1  0.870  0.453  0.294  1.0
  O  O6  1  0.116  0.384  0.750  1.0
  O  O7  1  0.884  0.616  0.250  1.0
  O  O8  1  0.678  0.779  0.900  1.0
  O  O9  1  0.721  0.822  0.600  1.0
  O  O10  1  0.322  0.221  0.100  1.0
  O  O11  1  0.279  0.178  0.400  1.0
  O  O12  1  0.282  0.823  0.657  1.0
  O  O13  1  0.677  0.218  0.843  1.0
  O  O14  1  0.718  0.177  0.343  1.0
  O  O15  1  0.323  0.782  0.157  1.0
  S  S16  1  0.591  0.909  0.750  1.0
  S  S17  1  0.409  0.091  0.250  1.0
[/CIF]
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