The material structure described by CuH2SeO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent Se(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(3) and one O(5) atom. Se(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SeO4 tetrahedra that share corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(2), one H(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Cu(2), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_CuH2SeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   5.686
_cell_length_c   7.664
_cell_angle_alpha   101.457
_cell_angle_beta   106.576
_cell_angle_gamma   98.724
_symmetry_Int_Tables_number   1
_cell_volume   206.820
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.906  0.466  0.758  1.0
  H  H3  1  0.094  0.534  0.242  1.0
  H  H4  1  0.027  0.671  0.664  1.0
  H  H5  1  0.973  0.329  0.336  1.0
  Se  Se6  1  0.573  0.878  0.232  1.0
  Se  Se7  1  0.427  0.122  0.768  1.0
  O  O8  1  0.679  0.823  0.041  1.0
  O  O9  1  0.321  0.177  0.959  1.0
  O  O10  1  0.221  0.814  0.155  1.0
  O  O11  1  0.779  0.186  0.845  1.0
  O  O12  1  0.703  0.161  0.370  1.0
  O  O13  1  0.297  0.839  0.630  1.0
  O  O14  1  0.669  0.666  0.347  1.0
  O  O15  1  0.331  0.334  0.653  1.0
  O  O16  1  0.133  0.394  0.296  1.0
  O  O17  1  0.867  0.606  0.704  1.0
[/CIF]
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The material structure described by CuH2SeO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent Se(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(3) and one O(5) atom. Se(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SeO4 tetrahedra that share corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(2), one H(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Cu(2), one H(1), and one H(2) atom. is represented by the CIF file [CIF]
data_CuH2SeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.182
_cell_length_b   5.686
_cell_length_c   7.664
_cell_angle_alpha   101.457
_cell_angle_beta   106.576
_cell_angle_gamma   98.724
_symmetry_Int_Tables_number   1
_cell_volume   206.820
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.906  0.466  0.758  1.0
  H  H3  1  0.094  0.534  0.242  1.0
  H  H4  1  0.027  0.671  0.664  1.0
  H  H5  1  0.973  0.329  0.336  1.0
  Se  Se6  1  0.573  0.878  0.232  1.0
  Se  Se7  1  0.427  0.122  0.768  1.0
  O  O8  1  0.679  0.823  0.041  1.0
  O  O9  1  0.321  0.177  0.959  1.0
  O  O10  1  0.221  0.814  0.155  1.0
  O  O11  1  0.779  0.186  0.845  1.0
  O  O12  1  0.703  0.161  0.370  1.0
  O  O13  1  0.297  0.839  0.630  1.0
  O  O14  1  0.669  0.666  0.347  1.0
  O  O15  1  0.331  0.334  0.653  1.0
  O  O16  1  0.133  0.394  0.296  1.0
  O  O17  1  0.867  0.606  0.704  1.0
[/CIF]
.