The material described by MgSO5 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 43°. 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 41-46°. 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 distorted bent 120 degrees geometry to one Mg(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_MgSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.199
_cell_length_b   5.199
_cell_length_c   7.621
_cell_angle_alpha   105.405
_cell_angle_beta   105.405
_cell_angle_gamma   96.514
_symmetry_Int_Tables_number   1
_cell_volume   187.636
_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  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  S  S2  1  0.091  0.409  0.250  1.0
  S  S3  1  0.909  0.591  0.750  1.0
  O  O4  1  0.231  0.329  0.105  1.0
  O  O5  1  0.171  0.269  0.395  1.0
  O  O6  1  0.769  0.671  0.895  1.0
  O  O7  1  0.829  0.731  0.605  1.0
  O  O8  1  0.171  0.711  0.344  1.0
  O  O9  1  0.789  0.329  0.156  1.0
  O  O10  1  0.829  0.289  0.656  1.0
  O  O11  1  0.211  0.671  0.844  1.0
  O  O12  1  0.649  0.851  0.250  1.0
  O  O13  1  0.351  0.149  0.750  1.0
[/CIF]
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The material described by MgSO5 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 43°. 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 41-46°. 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 distorted bent 120 degrees geometry to one Mg(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mg(1) atoms. is represented by the CIF card [CIF]
data_MgSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.199
_cell_length_b   5.199
_cell_length_c   7.621
_cell_angle_alpha   105.405
_cell_angle_beta   105.405
_cell_angle_gamma   96.514
_symmetry_Int_Tables_number   1
_cell_volume   187.636
_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  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  S  S2  1  0.091  0.409  0.250  1.0
  S  S3  1  0.909  0.591  0.750  1.0
  O  O4  1  0.231  0.329  0.105  1.0
  O  O5  1  0.171  0.269  0.395  1.0
  O  O6  1  0.769  0.671  0.895  1.0
  O  O7  1  0.829  0.731  0.605  1.0
  O  O8  1  0.171  0.711  0.344  1.0
  O  O9  1  0.789  0.329  0.156  1.0
  O  O10  1  0.829  0.289  0.656  1.0
  O  O11  1  0.211  0.671  0.844  1.0
  O  O12  1  0.649  0.851  0.250  1.0
  O  O13  1  0.351  0.149  0.750  1.0
[/CIF]
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