The structure described by NaCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms. Cu(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. There are three 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(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(7), and two equivalent O(5) atoms to form SO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the second S site, S(2) is bonded to one O(2), one O(8), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1) and one S(2) atom. In the third O site, O(3) is bonded to two equivalent Cu(1), one H(1), and one H(3) atom to form distorted corner-sharing OCu2H2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Cu(1), one H(2), and one H(3) atom to form distorted corner-sharing OCu2H2 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Cu(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Cu(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Cu(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Cu(1), and one S(2) atom. is represented by the CIF card [CIF]
data_NaCu2H3(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.476
_cell_length_b   5.476
_cell_length_c   7.684
_cell_angle_alpha   66.052
_cell_angle_beta   66.052
_cell_angle_gamma   70.477
_symmetry_Int_Tables_number   1
_cell_volume   188.452
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.503  0.996  0.998  1.0
  Cu  Cu2  1  0.996  0.503  0.998  1.0
  H  H3  1  0.293  0.293  0.223  1.0
  H  H4  1  0.708  0.708  0.779  1.0
  H  H5  1  0.483  0.483  0.008  1.0
  S  S6  1  0.910  0.910  0.299  1.0
  S  S7  1  0.090  0.090  0.700  1.0
  O  O8  1  0.792  0.792  0.516  1.0
  O  O9  1  0.208  0.208  0.484  1.0
  O  O10  1  0.342  0.342  0.075  1.0
  O  O11  1  0.657  0.657  0.928  1.0
  O  O12  1  0.826  0.217  0.243  1.0
  O  O13  1  0.217  0.826  0.243  1.0
  O  O14  1  0.174  0.783  0.757  1.0
  O  O15  1  0.783  0.174  0.757  1.0
  O  O16  1  0.808  0.808  0.193  1.0
  O  O17  1  0.192  0.192  0.806  1.0
[/CIF]
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The structure described by NaCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms. Cu(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form CuO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. There are three 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(2) is bonded in a single-bond geometry to one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(3) and one O(4) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(7), and two equivalent O(5) atoms to form SO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the second S site, S(2) is bonded to one O(2), one O(8), and two equivalent O(6) atoms to form SO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1) and one S(2) atom. In the third O site, O(3) is bonded to two equivalent Cu(1), one H(1), and one H(3) atom to form distorted corner-sharing OCu2H2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Cu(1), one H(2), and one H(3) atom to form distorted corner-sharing OCu2H2 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Cu(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Cu(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Cu(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Na(1), two equivalent Cu(1), and one S(2) atom. is represented by the CIF card [CIF]
data_NaCu2H3(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.476
_cell_length_b   5.476
_cell_length_c   7.684
_cell_angle_alpha   66.052
_cell_angle_beta   66.052
_cell_angle_gamma   70.477
_symmetry_Int_Tables_number   1
_cell_volume   188.452
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Cu  Cu1  1  0.503  0.996  0.998  1.0
  Cu  Cu2  1  0.996  0.503  0.998  1.0
  H  H3  1  0.293  0.293  0.223  1.0
  H  H4  1  0.708  0.708  0.779  1.0
  H  H5  1  0.483  0.483  0.008  1.0
  S  S6  1  0.910  0.910  0.299  1.0
  S  S7  1  0.090  0.090  0.700  1.0
  O  O8  1  0.792  0.792  0.516  1.0
  O  O9  1  0.208  0.208  0.484  1.0
  O  O10  1  0.342  0.342  0.075  1.0
  O  O11  1  0.657  0.657  0.928  1.0
  O  O12  1  0.826  0.217  0.243  1.0
  O  O13  1  0.217  0.826  0.243  1.0
  O  O14  1  0.174  0.783  0.757  1.0
  O  O15  1  0.783  0.174  0.757  1.0
  O  O16  1  0.808  0.808  0.193  1.0
  O  O17  1  0.192  0.192  0.806  1.0
[/CIF]
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