The material described by CuSeO3 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) 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. is represented by the CIF card [CIF]
data_CuSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.477
_cell_length_b   6.152
_cell_length_c   7.307
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.170
_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  0.500  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.009  0.046  0.250  1.0
  Se  Se5  1  0.509  0.454  0.750  1.0
  Se  Se6  1  0.491  0.546  0.250  1.0
  Se  Se7  1  0.991  0.954  0.750  1.0
  O  O8  1  0.915  0.206  0.432  1.0
  O  O9  1  0.415  0.294  0.568  1.0
  O  O10  1  0.585  0.706  0.068  1.0
  O  O11  1  0.085  0.794  0.932  1.0
  O  O12  1  0.085  0.794  0.568  1.0
  O  O13  1  0.585  0.706  0.432  1.0
  O  O14  1  0.415  0.294  0.932  1.0
  O  O15  1  0.915  0.206  0.068  1.0
  O  O16  1  0.335  0.071  0.250  1.0
  O  O17  1  0.835  0.429  0.750  1.0
  O  O18  1  0.165  0.571  0.250  1.0
  O  O19  1  0.665  0.929  0.750  1.0
[/CIF]
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The material described by CuSeO3 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Se(1) is bonded in a trigonal non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) 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. is represented by the CIF card [CIF]
data_CuSeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.477
_cell_length_b   6.152
_cell_length_c   7.307
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.170
_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  0.500  0.000  0.000  1.0
  Cu  Cu1  1  0.000  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  0.000  0.500  1.0
  Se  Se4  1  0.009  0.046  0.250  1.0
  Se  Se5  1  0.509  0.454  0.750  1.0
  Se  Se6  1  0.491  0.546  0.250  1.0
  Se  Se7  1  0.991  0.954  0.750  1.0
  O  O8  1  0.915  0.206  0.432  1.0
  O  O9  1  0.415  0.294  0.568  1.0
  O  O10  1  0.585  0.706  0.068  1.0
  O  O11  1  0.085  0.794  0.932  1.0
  O  O12  1  0.085  0.794  0.568  1.0
  O  O13  1  0.585  0.706  0.432  1.0
  O  O14  1  0.415  0.294  0.932  1.0
  O  O15  1  0.915  0.206  0.068  1.0
  O  O16  1  0.335  0.071  0.250  1.0
  O  O17  1  0.835  0.429  0.750  1.0
  O  O18  1  0.165  0.571  0.250  1.0
  O  O19  1  0.665  0.929  0.750  1.0
[/CIF]
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