The material described by Mg3H2(SO5)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mg site, Mg(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. H(1) is bonded in a single-bond geometry to one O(1) atom. S(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-43°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(2), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mg(2) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Mg(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3H2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   5.567
_cell_length_c   7.516
_cell_angle_alpha   68.263
_cell_angle_beta   69.681
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.092
_cell_formula_units_Z   1
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  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  H  H3  1  0.813  0.897  0.707  1.0
  H  H4  1  0.187  0.103  0.293  1.0
  S  S5  1  0.866  0.623  0.254  1.0
  S  S6  1  0.134  0.377  0.746  1.0
  O  O7  1  0.609  0.868  0.764  1.0
  O  O8  1  0.391  0.132  0.236  1.0
  O  O9  1  0.705  0.693  0.113  1.0
  O  O10  1  0.198  0.217  0.623  1.0
  O  O11  1  0.198  0.660  0.623  1.0
  O  O12  1  0.170  0.690  0.120  1.0
  O  O13  1  0.295  0.307  0.887  1.0
  O  O14  1  0.802  0.783  0.377  1.0
  O  O15  1  0.802  0.340  0.377  1.0
  O  O16  1  0.830  0.310  0.880  1.0
[/CIF]
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The material described by Mg3H2(SO5)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Mg(2)O6 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Mg site, Mg(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. H(1) is bonded in a single-bond geometry to one O(1) atom. S(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra and corners with four equivalent Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-43°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Mg(1), two equivalent Mg(2), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Mg(2) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Mg(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3H2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.163
_cell_length_b   5.567
_cell_length_c   7.516
_cell_angle_alpha   68.263
_cell_angle_beta   69.681
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.092
_cell_formula_units_Z   1
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  0.500  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  H  H3  1  0.813  0.897  0.707  1.0
  H  H4  1  0.187  0.103  0.293  1.0
  S  S5  1  0.866  0.623  0.254  1.0
  S  S6  1  0.134  0.377  0.746  1.0
  O  O7  1  0.609  0.868  0.764  1.0
  O  O8  1  0.391  0.132  0.236  1.0
  O  O9  1  0.705  0.693  0.113  1.0
  O  O10  1  0.198  0.217  0.623  1.0
  O  O11  1  0.198  0.660  0.623  1.0
  O  O12  1  0.170  0.690  0.120  1.0
  O  O13  1  0.295  0.307  0.887  1.0
  O  O14  1  0.802  0.783  0.377  1.0
  O  O15  1  0.802  0.340  0.377  1.0
  O  O16  1  0.830  0.310  0.880  1.0
[/CIF]
.