The material described by BaCu(SeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. Cu(1) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted corner-sharing CuO5 square pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(5) and two equivalent O(3) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(7) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(4) and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Se(2) atom. In the second O site, O(2) is bonded in a 4-coordinate 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 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Se(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(3) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCu(SeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   9.063
_cell_length_c   13.576
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   662.893
_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  0.000  0.751  0.298  1.0
  Ba  Ba1  1  1.000  0.251  0.202  1.0
  Ba  Ba2  1  0.000  0.751  0.702  1.0
  Ba  Ba3  1  1.000  0.251  0.798  1.0
  Cu  Cu4  1  0.543  0.046  0.631  1.0
  Cu  Cu5  1  0.457  0.546  0.869  1.0
  Cu  Cu6  1  0.457  0.546  0.131  1.0
  Cu  Cu7  1  0.543  0.046  0.369  1.0
  Se  Se8  1  0.527  0.231  0.000  1.0
  Se  Se9  1  0.504  0.919  0.857  1.0
  Se  Se10  1  0.504  0.919  0.143  1.0
  Se  Se11  1  0.083  0.161  0.500  1.0
  Se  Se12  1  0.473  0.731  0.500  1.0
  Se  Se13  1  0.496  0.419  0.357  1.0
  Se  Se14  1  0.496  0.419  0.643  1.0
  Se  Se15  1  0.917  0.661  0.000  1.0
  O  O16  1  0.210  0.966  0.825  1.0
  O  O17  1  0.688  0.002  0.233  1.0
  O  O18  1  0.210  0.966  0.175  1.0
  O  O19  1  0.312  0.502  0.267  1.0
  O  O20  1  0.455  0.334  0.896  1.0
  O  O21  1  0.594  0.602  0.000  1.0
  O  O22  1  0.406  0.102  0.500  1.0
  O  O23  1  0.842  0.221  0.000  1.0
  O  O24  1  0.158  0.721  0.500  1.0
  O  O25  1  0.790  0.466  0.325  1.0
  O  O26  1  0.026  0.573  0.898  1.0
  O  O27  1  0.026  0.573  0.102  1.0
  O  O28  1  0.470  0.239  0.688  1.0
  O  O29  1  0.790  0.466  0.675  1.0
  O  O30  1  0.688  0.002  0.767  1.0
  O  O31  1  0.530  0.739  0.188  1.0
  O  O32  1  0.974  0.073  0.602  1.0
  O  O33  1  0.455  0.334  0.104  1.0
  O  O34  1  0.470  0.239  0.312  1.0
  O  O35  1  0.312  0.502  0.733  1.0
  O  O36  1  0.530  0.739  0.812  1.0
  O  O37  1  0.974  0.073  0.398  1.0
  O  O38  1  0.545  0.834  0.604  1.0
  O  O39  1  0.545  0.834  0.396  1.0
[/CIF]
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The material described by BaCu(SeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms. Cu(1) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted corner-sharing CuO5 square pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(5) and two equivalent O(3) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(7) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(4) and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Se(2) atom. In the second O site, O(2) is bonded in a 4-coordinate 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 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one Se(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Se(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(3) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCu(SeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   9.063
_cell_length_c   13.576
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   662.893
_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  0.000  0.751  0.298  1.0
  Ba  Ba1  1  1.000  0.251  0.202  1.0
  Ba  Ba2  1  0.000  0.751  0.702  1.0
  Ba  Ba3  1  1.000  0.251  0.798  1.0
  Cu  Cu4  1  0.543  0.046  0.631  1.0
  Cu  Cu5  1  0.457  0.546  0.869  1.0
  Cu  Cu6  1  0.457  0.546  0.131  1.0
  Cu  Cu7  1  0.543  0.046  0.369  1.0
  Se  Se8  1  0.527  0.231  0.000  1.0
  Se  Se9  1  0.504  0.919  0.857  1.0
  Se  Se10  1  0.504  0.919  0.143  1.0
  Se  Se11  1  0.083  0.161  0.500  1.0
  Se  Se12  1  0.473  0.731  0.500  1.0
  Se  Se13  1  0.496  0.419  0.357  1.0
  Se  Se14  1  0.496  0.419  0.643  1.0
  Se  Se15  1  0.917  0.661  0.000  1.0
  O  O16  1  0.210  0.966  0.825  1.0
  O  O17  1  0.688  0.002  0.233  1.0
  O  O18  1  0.210  0.966  0.175  1.0
  O  O19  1  0.312  0.502  0.267  1.0
  O  O20  1  0.455  0.334  0.896  1.0
  O  O21  1  0.594  0.602  0.000  1.0
  O  O22  1  0.406  0.102  0.500  1.0
  O  O23  1  0.842  0.221  0.000  1.0
  O  O24  1  0.158  0.721  0.500  1.0
  O  O25  1  0.790  0.466  0.325  1.0
  O  O26  1  0.026  0.573  0.898  1.0
  O  O27  1  0.026  0.573  0.102  1.0
  O  O28  1  0.470  0.239  0.688  1.0
  O  O29  1  0.790  0.466  0.675  1.0
  O  O30  1  0.688  0.002  0.767  1.0
  O  O31  1  0.530  0.739  0.188  1.0
  O  O32  1  0.974  0.073  0.602  1.0
  O  O33  1  0.455  0.334  0.104  1.0
  O  O34  1  0.470  0.239  0.312  1.0
  O  O35  1  0.312  0.502  0.733  1.0
  O  O36  1  0.530  0.739  0.812  1.0
  O  O37  1  0.974  0.073  0.398  1.0
  O  O38  1  0.545  0.834  0.604  1.0
  O  O39  1  0.545  0.834  0.396  1.0
[/CIF]
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