The material described by Mg3H4SeO3H2 crystallizes in the triclinic P1 space group. The structure consists of one 1333-74-0 molecule inside a Mg3H4SeO3 framework. In the Mg3H4SeO3 framework, there are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted trigonal planar geometry to one H(5), one Se(1), and one O(3) atom. In the second Mg site, Mg(2) is bonded to one H(5), two equivalent Se(1), and one O(1) atom to form distorted corner-sharing MgHSe2O tetrahedra. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one Se(1), one O(1), one O(3), and two equivalent O(2) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one Mg(2) atom. Se(1) is bonded to one Mg(1), one Mg(3), and two equivalent Mg(2) atoms to form corner-sharing SeMg4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Mg(2), one Mg(3), and one H(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Mg(3) and one H(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(3), and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3H6SeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.970
_cell_length_b   6.745
_cell_length_c   4.162
_cell_angle_alpha   113.801
_cell_angle_beta   83.836
_cell_angle_gamma   86.937
_symmetry_Int_Tables_number   1
_cell_volume   202.384
_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  0.393  0.907  0.830  1.0
  Mg  Mg1  1  0.181  0.460  0.586  1.0
  Mg  Mg2  1  0.890  0.997  0.861  1.0
  H  H3  1  0.663  0.799  0.914  1.0
  H  H4  1  0.725  0.434  0.755  1.0
  H  H5  1  0.971  0.747  0.030  1.0
  H  H6  1  0.736  0.020  0.417  1.0
  H  H7  1  0.372  0.619  0.685  1.0
  H  H8  1  0.767  0.507  0.905  1.0
  Se  Se9  1  0.179  0.215  0.926  1.0
  O  O10  1  0.008  0.705  0.776  1.0
  O  O11  1  0.860  0.024  0.401  1.0
  O  O12  1  0.626  0.939  0.914  1.0
[/CIF]
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The material described by Mg3H4SeO3H2 crystallizes in the triclinic P1 space group. The structure consists of one 1333-74-0 molecule inside a Mg3H4SeO3 framework. In the Mg3H4SeO3 framework, there are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted trigonal planar geometry to one H(5), one Se(1), and one O(3) atom. In the second Mg site, Mg(2) is bonded to one H(5), two equivalent Se(1), and one O(1) atom to form distorted corner-sharing MgHSe2O tetrahedra. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to one Se(1), one O(1), one O(3), and two equivalent O(2) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one O(2) atom. In the fourth H site, H(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one Mg(2) atom. Se(1) is bonded to one Mg(1), one Mg(3), and two equivalent Mg(2) atoms to form corner-sharing SeMg4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Mg(2), one Mg(3), and one H(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Mg(3) and one H(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(3), and one H(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3H6SeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.970
_cell_length_b   6.745
_cell_length_c   4.162
_cell_angle_alpha   113.801
_cell_angle_beta   83.836
_cell_angle_gamma   86.937
_symmetry_Int_Tables_number   1
_cell_volume   202.384
_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  0.393  0.907  0.830  1.0
  Mg  Mg1  1  0.181  0.460  0.586  1.0
  Mg  Mg2  1  0.890  0.997  0.861  1.0
  H  H3  1  0.663  0.799  0.914  1.0
  H  H4  1  0.725  0.434  0.755  1.0
  H  H5  1  0.971  0.747  0.030  1.0
  H  H6  1  0.736  0.020  0.417  1.0
  H  H7  1  0.372  0.619  0.685  1.0
  H  H8  1  0.767  0.507  0.905  1.0
  Se  Se9  1  0.179  0.215  0.926  1.0
  O  O10  1  0.008  0.705  0.776  1.0
  O  O11  1  0.860  0.024  0.401  1.0
  O  O12  1  0.626  0.939  0.914  1.0
[/CIF]
.