The compound described by MgH2SO5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(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(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 Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mg(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Mg(1) and two equivalent H(1) atoms. is represented by the CIF file [CIF]
data_MgH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.204
_cell_length_c   7.657
_cell_angle_alpha   73.504
_cell_angle_beta   73.504
_cell_angle_gamma   97.852
_symmetry_Int_Tables_number   1
_cell_volume   185.270
_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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  H  H2  1  0.953  0.867  0.208  1.0
  H  H3  1  0.133  0.047  0.292  1.0
  H  H4  1  0.047  0.133  0.792  1.0
  H  H5  1  0.867  0.953  0.708  1.0
  S  S6  1  0.410  0.590  0.750  1.0
  S  S7  1  0.590  0.410  0.250  1.0
  O  O8  1  0.273  0.668  0.605  1.0
  O  O9  1  0.332  0.727  0.895  1.0
  O  O10  1  0.727  0.332  0.395  1.0
  O  O11  1  0.668  0.273  0.105  1.0
  O  O12  1  0.326  0.282  0.846  1.0
  O  O13  1  0.718  0.674  0.654  1.0
  O  O14  1  0.674  0.718  0.154  1.0
  O  O15  1  0.282  0.326  0.346  1.0
  O  O16  1  0.882  0.118  0.750  1.0
  O  O17  1  0.118  0.882  0.250  1.0
[/CIF]
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The compound described by MgH2SO5 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Mg(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(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 Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Mg(1) and one S(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Mg(1) and two equivalent H(1) atoms. is represented by the CIF file [CIF]
data_MgH2SO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.204
_cell_length_c   7.657
_cell_angle_alpha   73.504
_cell_angle_beta   73.504
_cell_angle_gamma   97.852
_symmetry_Int_Tables_number   1
_cell_volume   185.270
_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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  H  H2  1  0.953  0.867  0.208  1.0
  H  H3  1  0.133  0.047  0.292  1.0
  H  H4  1  0.047  0.133  0.792  1.0
  H  H5  1  0.867  0.953  0.708  1.0
  S  S6  1  0.410  0.590  0.750  1.0
  S  S7  1  0.590  0.410  0.250  1.0
  O  O8  1  0.273  0.668  0.605  1.0
  O  O9  1  0.332  0.727  0.895  1.0
  O  O10  1  0.727  0.332  0.395  1.0
  O  O11  1  0.668  0.273  0.105  1.0
  O  O12  1  0.326  0.282  0.846  1.0
  O  O13  1  0.718  0.674  0.654  1.0
  O  O14  1  0.674  0.718  0.154  1.0
  O  O15  1  0.282  0.326  0.346  1.0
  O  O16  1  0.882  0.118  0.750  1.0
  O  O17  1  0.118  0.882  0.250  1.0
[/CIF]
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