The material described by CuSeO3 crystallizes in the orthorhombic Pbca space group. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing CuO5 trigonal bipyramids. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.949
_cell_length_b   6.992
_cell_length_c   12.254
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   509.715
_cell_formula_units_Z   8
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  0.849  0.424  0.592  1.0
  Cu  Cu1  1  0.349  0.576  0.908  1.0
  Cu  Cu2  1  0.651  0.924  0.408  1.0
  Cu  Cu3  1  0.151  0.076  0.092  1.0
  Cu  Cu4  1  0.151  0.576  0.408  1.0
  Cu  Cu5  1  0.651  0.424  0.092  1.0
  Cu  Cu6  1  0.349  0.076  0.592  1.0
  Cu  Cu7  1  0.849  0.924  0.908  1.0
  Se  Se8  1  0.891  0.947  0.646  1.0
  Se  Se9  1  0.391  0.053  0.854  1.0
  Se  Se10  1  0.609  0.447  0.354  1.0
  Se  Se11  1  0.109  0.553  0.146  1.0
  Se  Se12  1  0.109  0.053  0.354  1.0
  Se  Se13  1  0.609  0.947  0.146  1.0
  Se  Se14  1  0.391  0.553  0.646  1.0
  Se  Se15  1  0.891  0.447  0.854  1.0
  O  O16  1  0.027  0.645  0.908  1.0
  O  O17  1  0.527  0.355  0.592  1.0
  O  O18  1  0.473  0.145  0.092  1.0
  O  O19  1  0.973  0.855  0.408  1.0
  O  O20  1  0.973  0.355  0.092  1.0
  O  O21  1  0.473  0.645  0.408  1.0
  O  O22  1  0.527  0.855  0.908  1.0
  O  O23  1  0.027  0.145  0.592  1.0
  O  O24  1  0.645  0.453  0.930  1.0
  O  O25  1  0.145  0.547  0.570  1.0
  O  O26  1  0.855  0.953  0.070  1.0
  O  O27  1  0.355  0.047  0.430  1.0
  O  O28  1  0.355  0.547  0.070  1.0
  O  O29  1  0.855  0.453  0.430  1.0
  O  O30  1  0.145  0.047  0.930  1.0
  O  O31  1  0.645  0.953  0.570  1.0
  O  O32  1  0.796  0.041  0.765  1.0
  O  O33  1  0.296  0.959  0.735  1.0
  O  O34  1  0.704  0.541  0.235  1.0
  O  O35  1  0.204  0.459  0.265  1.0
  O  O36  1  0.204  0.959  0.235  1.0
  O  O37  1  0.704  0.041  0.265  1.0
  O  O38  1  0.296  0.459  0.765  1.0
  O  O39  1  0.796  0.541  0.735  1.0
[/CIF]
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The material described by CuSeO3 crystallizes in the orthorhombic Pbca space group. Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing CuO5 trigonal bipyramids. Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom. In the third O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.949
_cell_length_b   6.992
_cell_length_c   12.254
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   509.715
_cell_formula_units_Z   8
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  0.849  0.424  0.592  1.0
  Cu  Cu1  1  0.349  0.576  0.908  1.0
  Cu  Cu2  1  0.651  0.924  0.408  1.0
  Cu  Cu3  1  0.151  0.076  0.092  1.0
  Cu  Cu4  1  0.151  0.576  0.408  1.0
  Cu  Cu5  1  0.651  0.424  0.092  1.0
  Cu  Cu6  1  0.349  0.076  0.592  1.0
  Cu  Cu7  1  0.849  0.924  0.908  1.0
  Se  Se8  1  0.891  0.947  0.646  1.0
  Se  Se9  1  0.391  0.053  0.854  1.0
  Se  Se10  1  0.609  0.447  0.354  1.0
  Se  Se11  1  0.109  0.553  0.146  1.0
  Se  Se12  1  0.109  0.053  0.354  1.0
  Se  Se13  1  0.609  0.947  0.146  1.0
  Se  Se14  1  0.391  0.553  0.646  1.0
  Se  Se15  1  0.891  0.447  0.854  1.0
  O  O16  1  0.027  0.645  0.908  1.0
  O  O17  1  0.527  0.355  0.592  1.0
  O  O18  1  0.473  0.145  0.092  1.0
  O  O19  1  0.973  0.855  0.408  1.0
  O  O20  1  0.973  0.355  0.092  1.0
  O  O21  1  0.473  0.645  0.408  1.0
  O  O22  1  0.527  0.855  0.908  1.0
  O  O23  1  0.027  0.145  0.592  1.0
  O  O24  1  0.645  0.453  0.930  1.0
  O  O25  1  0.145  0.547  0.570  1.0
  O  O26  1  0.855  0.953  0.070  1.0
  O  O27  1  0.355  0.047  0.430  1.0
  O  O28  1  0.355  0.547  0.070  1.0
  O  O29  1  0.855  0.453  0.430  1.0
  O  O30  1  0.145  0.047  0.930  1.0
  O  O31  1  0.645  0.953  0.570  1.0
  O  O32  1  0.796  0.041  0.765  1.0
  O  O33  1  0.296  0.959  0.735  1.0
  O  O34  1  0.704  0.541  0.235  1.0
  O  O35  1  0.204  0.459  0.265  1.0
  O  O36  1  0.204  0.959  0.235  1.0
  O  O37  1  0.704  0.041  0.265  1.0
  O  O38  1  0.296  0.459  0.765  1.0
  O  O39  1  0.796  0.541  0.735  1.0
[/CIF]
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