The material structure described by NaCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent Se(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Se(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SeO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1) and one Se(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Cu(1), and one Se(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Na(1), one Cu(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCu2(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.635
_cell_length_b   5.635
_cell_length_c   8.394
_cell_angle_alpha   63.539
_cell_angle_beta   63.539
_cell_angle_gamma   66.608
_symmetry_Int_Tables_number   1
_cell_volume   206.945
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Se  Se3  1  0.584  0.584  0.209  1.0
  Se  Se4  1  0.416  0.416  0.791  1.0
  O  O5  1  0.289  0.289  0.021  1.0
  O  O6  1  0.711  0.711  0.979  1.0
  O  O7  1  0.689  0.689  0.317  1.0
  O  O8  1  0.311  0.311  0.683  1.0
  O  O9  1  0.688  0.233  0.269  1.0
  O  O10  1  0.312  0.767  0.731  1.0
  O  O11  1  0.767  0.312  0.731  1.0
  O  O12  1  0.233  0.688  0.269  1.0
  O  O13  1  0.820  0.820  0.546  1.0
  O  O14  1  0.180  0.180  0.454  1.0
[/CIF]
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The material structure described by NaCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Cu(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent Se(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. Se(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SeO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Na(1) and one Se(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Cu(1), and one Se(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Na(1), one Cu(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCu2(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.635
_cell_length_b   5.635
_cell_length_c   8.394
_cell_angle_alpha   63.539
_cell_angle_beta   63.539
_cell_angle_gamma   66.608
_symmetry_Int_Tables_number   1
_cell_volume   206.945
_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  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Se  Se3  1  0.584  0.584  0.209  1.0
  Se  Se4  1  0.416  0.416  0.791  1.0
  O  O5  1  0.289  0.289  0.021  1.0
  O  O6  1  0.711  0.711  0.979  1.0
  O  O7  1  0.689  0.689  0.317  1.0
  O  O8  1  0.311  0.311  0.683  1.0
  O  O9  1  0.688  0.233  0.269  1.0
  O  O10  1  0.312  0.767  0.731  1.0
  O  O11  1  0.767  0.312  0.731  1.0
  O  O12  1  0.233  0.688  0.269  1.0
  O  O13  1  0.820  0.820  0.546  1.0
  O  O14  1  0.180  0.180  0.454  1.0
[/CIF]
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