The material described by BaCu(SeO3)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Cu(1) is bonded in a distorted square pyramidal geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one Se(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Se(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one Se(2) atom. is represented by the CIF card [CIF]
data_BaCu(SeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.284
_cell_length_b   8.908
_cell_length_c   13.259
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.860
_symmetry_Int_Tables_number   1
_cell_volume   624.084
_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
  Ba  Ba0  1  0.731  0.691  0.201  1.0
  Ba  Ba1  1  0.731  0.191  0.299  1.0
  Ba  Ba2  1  0.269  0.809  0.701  1.0
  Ba  Ba3  1  0.269  0.309  0.799  1.0
  Cu  Cu4  1  0.274  0.900  0.367  1.0
  Cu  Cu5  1  0.726  0.100  0.633  1.0
  Cu  Cu6  1  0.726  0.600  0.867  1.0
  Cu  Cu7  1  0.274  0.400  0.133  1.0
  Se  Se8  1  0.190  0.710  0.991  1.0
  Se  Se9  1  0.235  0.535  0.363  1.0
  Se  Se10  1  0.810  0.790  0.491  1.0
  Se  Se11  1  0.235  0.035  0.137  1.0
  Se  Se12  1  0.765  0.965  0.863  1.0
  Se  Se13  1  0.810  0.290  0.009  1.0
  Se  Se14  1  0.190  0.210  0.509  1.0
  Se  Se15  1  0.765  0.465  0.637  1.0
  O  O16  1  0.287  0.623  0.885  1.0
  O  O17  1  0.217  0.709  0.305  1.0
  O  O18  1  0.713  0.377  0.115  1.0
  O  O19  1  0.217  0.209  0.195  1.0
  O  O20  1  0.870  0.171  0.505  1.0
  O  O21  1  0.060  0.528  0.659  1.0
  O  O22  1  0.130  0.829  0.495  1.0
  O  O23  1  0.294  0.609  0.094  1.0
  O  O24  1  0.060  0.028  0.841  1.0
  O  O25  1  0.130  0.329  0.005  1.0
  O  O26  1  0.706  0.891  0.594  1.0
  O  O27  1  0.586  0.550  0.729  1.0
  O  O28  1  0.586  0.050  0.771  1.0
  O  O29  1  0.783  0.291  0.695  1.0
  O  O30  1  0.706  0.391  0.906  1.0
  O  O31  1  0.940  0.472  0.341  1.0
  O  O32  1  0.713  0.877  0.385  1.0
  O  O33  1  0.414  0.450  0.271  1.0
  O  O34  1  0.870  0.671  0.995  1.0
  O  O35  1  0.287  0.123  0.615  1.0
  O  O36  1  0.294  0.109  0.406  1.0
  O  O37  1  0.783  0.791  0.805  1.0
  O  O38  1  0.414  0.950  0.229  1.0
  O  O39  1  0.940  0.972  0.159  1.0
[/CIF]
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The material described by BaCu(SeO3)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Cu(1) is bonded in a distorted square pyramidal geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one Se(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Se(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one Se(2) atom. is represented by the CIF card [CIF]
data_BaCu(SeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.284
_cell_length_b   8.908
_cell_length_c   13.259
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.860
_symmetry_Int_Tables_number   1
_cell_volume   624.084
_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
  Ba  Ba0  1  0.731  0.691  0.201  1.0
  Ba  Ba1  1  0.731  0.191  0.299  1.0
  Ba  Ba2  1  0.269  0.809  0.701  1.0
  Ba  Ba3  1  0.269  0.309  0.799  1.0
  Cu  Cu4  1  0.274  0.900  0.367  1.0
  Cu  Cu5  1  0.726  0.100  0.633  1.0
  Cu  Cu6  1  0.726  0.600  0.867  1.0
  Cu  Cu7  1  0.274  0.400  0.133  1.0
  Se  Se8  1  0.190  0.710  0.991  1.0
  Se  Se9  1  0.235  0.535  0.363  1.0
  Se  Se10  1  0.810  0.790  0.491  1.0
  Se  Se11  1  0.235  0.035  0.137  1.0
  Se  Se12  1  0.765  0.965  0.863  1.0
  Se  Se13  1  0.810  0.290  0.009  1.0
  Se  Se14  1  0.190  0.210  0.509  1.0
  Se  Se15  1  0.765  0.465  0.637  1.0
  O  O16  1  0.287  0.623  0.885  1.0
  O  O17  1  0.217  0.709  0.305  1.0
  O  O18  1  0.713  0.377  0.115  1.0
  O  O19  1  0.217  0.209  0.195  1.0
  O  O20  1  0.870  0.171  0.505  1.0
  O  O21  1  0.060  0.528  0.659  1.0
  O  O22  1  0.130  0.829  0.495  1.0
  O  O23  1  0.294  0.609  0.094  1.0
  O  O24  1  0.060  0.028  0.841  1.0
  O  O25  1  0.130  0.329  0.005  1.0
  O  O26  1  0.706  0.891  0.594  1.0
  O  O27  1  0.586  0.550  0.729  1.0
  O  O28  1  0.586  0.050  0.771  1.0
  O  O29  1  0.783  0.291  0.695  1.0
  O  O30  1  0.706  0.391  0.906  1.0
  O  O31  1  0.940  0.472  0.341  1.0
  O  O32  1  0.713  0.877  0.385  1.0
  O  O33  1  0.414  0.450  0.271  1.0
  O  O34  1  0.870  0.671  0.995  1.0
  O  O35  1  0.287  0.123  0.615  1.0
  O  O36  1  0.294  0.109  0.406  1.0
  O  O37  1  0.783  0.791  0.805  1.0
  O  O38  1  0.414  0.950  0.229  1.0
  O  O39  1  0.940  0.972  0.159  1.0
[/CIF]
.