The material structure described by Na2CuH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded to two equivalent H(1), two equivalent O(2), and two equivalent O(3) atoms to form CuH2O4 octahedra that share corners with four equivalent S(1)O4 tetrahedra. H(1) is bonded in a single-bond geometry to one Cu(1) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Cu(1)H2O4 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Cu(1), and one S(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Cu(1), and one S(1) atom to form a mixture of distorted corner and edge-sharing ONa2CuS tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Na2CuH2(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.418
_cell_length_b   5.303
_cell_length_c   5.924
_cell_angle_alpha   66.670
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.225
_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
  Na  Na0  1  0.869  0.757  0.574  1.0
  Na  Na1  1  0.131  0.243  0.426  1.0
  Na  Na2  1  0.369  0.743  0.426  1.0
  Na  Na3  1  0.631  0.257  0.574  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  H  H6  1  0.389  0.471  0.129  1.0
  H  H7  1  0.611  0.529  0.871  1.0
  H  H8  1  0.889  0.029  0.871  1.0
  H  H9  1  0.111  0.971  0.129  1.0
  S  S10  1  0.619  0.935  0.226  1.0
  S  S11  1  0.381  0.065  0.774  1.0
  S  S12  1  0.119  0.565  0.774  1.0
  S  S13  1  0.881  0.435  0.226  1.0
  O  O14  1  0.828  0.527  0.988  1.0
  O  O15  1  0.172  0.473  0.012  1.0
  O  O16  1  0.328  0.973  0.012  1.0
  O  O17  1  0.672  0.027  0.988  1.0
  O  O18  1  0.957  0.662  0.243  1.0
  O  O19  1  0.043  0.338  0.757  1.0
  O  O20  1  0.457  0.838  0.757  1.0
  O  O21  1  0.543  0.162  0.243  1.0
  O  O22  1  0.548  0.691  0.271  1.0
  O  O23  1  0.452  0.309  0.729  1.0
  O  O24  1  0.048  0.809  0.729  1.0
  O  O25  1  0.952  0.191  0.271  1.0
  O  O26  1  0.691  0.872  0.438  1.0
  O  O27  1  0.309  0.128  0.562  1.0
  O  O28  1  0.191  0.628  0.562  1.0
  O  O29  1  0.809  0.372  0.438  1.0
[/CIF]
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The material structure described by Na2CuH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded to two equivalent H(1), two equivalent O(2), and two equivalent O(3) atoms to form CuH2O4 octahedra that share corners with four equivalent S(1)O4 tetrahedra. H(1) is bonded in a single-bond geometry to one Cu(1) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Cu(1)H2O4 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one S(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Cu(1), and one S(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), one Cu(1), and one S(1) atom to form a mixture of distorted corner and edge-sharing ONa2CuS tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one S(1) atom. is represented by the CIF file [CIF]
data_Na2CuH2(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.418
_cell_length_b   5.303
_cell_length_c   5.924
_cell_angle_alpha   66.670
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.225
_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
  Na  Na0  1  0.869  0.757  0.574  1.0
  Na  Na1  1  0.131  0.243  0.426  1.0
  Na  Na2  1  0.369  0.743  0.426  1.0
  Na  Na3  1  0.631  0.257  0.574  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  H  H6  1  0.389  0.471  0.129  1.0
  H  H7  1  0.611  0.529  0.871  1.0
  H  H8  1  0.889  0.029  0.871  1.0
  H  H9  1  0.111  0.971  0.129  1.0
  S  S10  1  0.619  0.935  0.226  1.0
  S  S11  1  0.381  0.065  0.774  1.0
  S  S12  1  0.119  0.565  0.774  1.0
  S  S13  1  0.881  0.435  0.226  1.0
  O  O14  1  0.828  0.527  0.988  1.0
  O  O15  1  0.172  0.473  0.012  1.0
  O  O16  1  0.328  0.973  0.012  1.0
  O  O17  1  0.672  0.027  0.988  1.0
  O  O18  1  0.957  0.662  0.243  1.0
  O  O19  1  0.043  0.338  0.757  1.0
  O  O20  1  0.457  0.838  0.757  1.0
  O  O21  1  0.543  0.162  0.243  1.0
  O  O22  1  0.548  0.691  0.271  1.0
  O  O23  1  0.452  0.309  0.729  1.0
  O  O24  1  0.048  0.809  0.729  1.0
  O  O25  1  0.952  0.191  0.271  1.0
  O  O26  1  0.691  0.872  0.438  1.0
  O  O27  1  0.309  0.128  0.562  1.0
  O  O28  1  0.191  0.628  0.562  1.0
  O  O29  1  0.809  0.372  0.438  1.0
[/CIF]
.