The material structure described by Cu2OSeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom. In the third O site, O(3) is bonded to one Cu(2), one Cu(3), and two equivalent Cu(1) atoms to form corner-sharing OCu4 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Se(1) atom. is represented by the CIF file [CIF]
data_Cu2SeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   6.994
_cell_length_c   10.746
_cell_angle_alpha   51.835
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   350.827
_cell_formula_units_Z   4
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  0.296  0.508  0.241  1.0
  Cu  Cu1  1  0.796  0.492  0.259  1.0
  Cu  Cu2  1  0.704  0.492  0.759  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.204  0.508  0.741  1.0
  Se  Se8  1  0.075  0.166  0.599  1.0
  Se  Se9  1  0.925  0.834  0.401  1.0
  Se  Se10  1  0.575  0.834  0.901  1.0
  Se  Se11  1  0.425  0.166  0.099  1.0
  O  O12  1  0.287  0.952  0.099  1.0
  O  O13  1  0.713  0.048  0.901  1.0
  O  O14  1  0.062  0.413  0.399  1.0
  O  O15  1  0.469  0.654  0.599  1.0
  O  O16  1  0.215  0.262  0.158  1.0
  O  O17  1  0.715  0.738  0.342  1.0
  O  O18  1  0.031  0.654  0.099  1.0
  O  O19  1  0.213  0.952  0.599  1.0
  O  O20  1  0.938  0.587  0.601  1.0
  O  O21  1  0.969  0.346  0.901  1.0
  O  O22  1  0.787  0.048  0.401  1.0
  O  O23  1  0.285  0.262  0.658  1.0
  O  O24  1  0.562  0.587  0.101  1.0
  O  O25  1  0.785  0.738  0.842  1.0
  O  O26  1  0.438  0.413  0.899  1.0
  O  O27  1  0.531  0.346  0.401  1.0
[/CIF]
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The material structure described by Cu2OSeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom. In the third O site, O(3) is bonded to one Cu(2), one Cu(3), and two equivalent Cu(1) atoms to form corner-sharing OCu4 tetrahedra. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Se(1) atom. is represented by the CIF file [CIF]
data_Cu2SeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.937
_cell_length_b   6.994
_cell_length_c   10.746
_cell_angle_alpha   51.835
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   350.827
_cell_formula_units_Z   4
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  0.296  0.508  0.241  1.0
  Cu  Cu1  1  0.796  0.492  0.259  1.0
  Cu  Cu2  1  0.704  0.492  0.759  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.000  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.204  0.508  0.741  1.0
  Se  Se8  1  0.075  0.166  0.599  1.0
  Se  Se9  1  0.925  0.834  0.401  1.0
  Se  Se10  1  0.575  0.834  0.901  1.0
  Se  Se11  1  0.425  0.166  0.099  1.0
  O  O12  1  0.287  0.952  0.099  1.0
  O  O13  1  0.713  0.048  0.901  1.0
  O  O14  1  0.062  0.413  0.399  1.0
  O  O15  1  0.469  0.654  0.599  1.0
  O  O16  1  0.215  0.262  0.158  1.0
  O  O17  1  0.715  0.738  0.342  1.0
  O  O18  1  0.031  0.654  0.099  1.0
  O  O19  1  0.213  0.952  0.599  1.0
  O  O20  1  0.938  0.587  0.601  1.0
  O  O21  1  0.969  0.346  0.901  1.0
  O  O22  1  0.787  0.048  0.401  1.0
  O  O23  1  0.285  0.262  0.658  1.0
  O  O24  1  0.562  0.587  0.101  1.0
  O  O25  1  0.785  0.738  0.842  1.0
  O  O26  1  0.438  0.413  0.899  1.0
  O  O27  1  0.531  0.346  0.401  1.0
[/CIF]
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