The compound described by BaCu(B2O5) crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Cu(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(2) and two equivalent O(3) atoms. B(1) is bonded in a trigonal planar 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(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaCuB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.664
_cell_length_c   4.113
_cell_angle_alpha   86.271
_cell_angle_beta   86.271
_cell_angle_gamma   109.570
_symmetry_Int_Tables_number   1
_cell_volume   123.522
_cell_formula_units_Z   1
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  0.997  0.003  0.000  1.0
  Cu  Cu1  1  0.407  0.593  0.500  1.0
  B  B2  1  0.871  0.486  0.595  1.0
  B  B3  1  0.514  0.129  0.405  1.0
  O  O4  1  0.762  0.238  0.500  1.0
  O  O5  1  0.332  0.235  0.467  1.0
  O  O6  1  0.765  0.668  0.533  1.0
  O  O7  1  0.083  0.539  0.754  1.0
  O  O8  1  0.461  0.917  0.246  1.0
[/CIF]
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The compound described by BaCu(B2O5) crystallizes in the monoclinic C2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Cu(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(2) and two equivalent O(3) atoms. B(1) is bonded in a trigonal planar 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(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one B(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one B(1) atom. is represented by the CIF card [CIF]
data_BaCuB2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.664
_cell_length_c   4.113
_cell_angle_alpha   86.271
_cell_angle_beta   86.271
_cell_angle_gamma   109.570
_symmetry_Int_Tables_number   1
_cell_volume   123.522
_cell_formula_units_Z   1
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  0.997  0.003  0.000  1.0
  Cu  Cu1  1  0.407  0.593  0.500  1.0
  B  B2  1  0.871  0.486  0.595  1.0
  B  B3  1  0.514  0.129  0.405  1.0
  O  O4  1  0.762  0.238  0.500  1.0
  O  O5  1  0.332  0.235  0.467  1.0
  O  O6  1  0.765  0.668  0.533  1.0
  O  O7  1  0.083  0.539  0.754  1.0
  O  O8  1  0.461  0.917  0.246  1.0
[/CIF]
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