The compound described by Cu2BO6 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one B(1) atom. In the third O site, O(2) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the fourth O site, O(3) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2BO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   8.246
_cell_length_c   9.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.154
_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  0.001  0.577  0.752  1.0
  Cu  Cu1  1  0.499  0.923  0.252  1.0
  Cu  Cu2  1  0.501  0.423  0.248  1.0
  Cu  Cu3  1  0.999  0.077  0.748  1.0
  Cu  Cu4  1  0.999  0.423  0.248  1.0
  Cu  Cu5  1  0.501  0.077  0.748  1.0
  Cu  Cu6  1  0.499  0.577  0.752  1.0
  Cu  Cu7  1  0.001  0.923  0.252  1.0
  B  B8  1  0.250  0.329  0.511  1.0
  B  B9  1  0.250  0.171  0.011  1.0
  B  B10  1  0.750  0.671  0.489  1.0
  B  B11  1  0.750  0.829  0.989  1.0
  O  O12  1  0.051  0.319  0.592  1.0
  O  O13  1  0.449  0.181  0.092  1.0
  O  O14  1  0.551  0.681  0.408  1.0
  O  O15  1  0.949  0.819  0.908  1.0
  O  O16  1  0.949  0.681  0.408  1.0
  O  O17  1  0.551  0.819  0.908  1.0
  O  O18  1  0.449  0.319  0.592  1.0
  O  O19  1  0.051  0.181  0.092  1.0
  O  O20  1  0.250  0.499  0.856  1.0
  O  O21  1  0.250  0.001  0.356  1.0
  O  O22  1  0.750  0.501  0.144  1.0
  O  O23  1  0.750  0.999  0.644  1.0
  O  O24  1  0.750  0.483  0.849  1.0
  O  O25  1  0.750  0.017  0.349  1.0
  O  O26  1  0.250  0.517  0.151  1.0
  O  O27  1  0.250  0.983  0.651  1.0
  O  O28  1  0.250  0.154  0.864  1.0
  O  O29  1  0.250  0.346  0.364  1.0
  O  O30  1  0.750  0.846  0.136  1.0
  O  O31  1  0.750  0.654  0.636  1.0
  O  O32  1  0.750  0.164  0.845  1.0
  O  O33  1  0.750  0.336  0.345  1.0
  O  O34  1  0.250  0.836  0.155  1.0
  O  O35  1  0.250  0.664  0.655  1.0
[/CIF]
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The compound described by Cu2BO6 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the second O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cu(1) and one B(1) atom. In the third O site, O(2) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the fourth O site, O(3) is bonded in a water-like geometry to two equivalent Cu(1) atoms. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2BO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   8.246
_cell_length_c   9.472
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.154
_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  0.001  0.577  0.752  1.0
  Cu  Cu1  1  0.499  0.923  0.252  1.0
  Cu  Cu2  1  0.501  0.423  0.248  1.0
  Cu  Cu3  1  0.999  0.077  0.748  1.0
  Cu  Cu4  1  0.999  0.423  0.248  1.0
  Cu  Cu5  1  0.501  0.077  0.748  1.0
  Cu  Cu6  1  0.499  0.577  0.752  1.0
  Cu  Cu7  1  0.001  0.923  0.252  1.0
  B  B8  1  0.250  0.329  0.511  1.0
  B  B9  1  0.250  0.171  0.011  1.0
  B  B10  1  0.750  0.671  0.489  1.0
  B  B11  1  0.750  0.829  0.989  1.0
  O  O12  1  0.051  0.319  0.592  1.0
  O  O13  1  0.449  0.181  0.092  1.0
  O  O14  1  0.551  0.681  0.408  1.0
  O  O15  1  0.949  0.819  0.908  1.0
  O  O16  1  0.949  0.681  0.408  1.0
  O  O17  1  0.551  0.819  0.908  1.0
  O  O18  1  0.449  0.319  0.592  1.0
  O  O19  1  0.051  0.181  0.092  1.0
  O  O20  1  0.250  0.499  0.856  1.0
  O  O21  1  0.250  0.001  0.356  1.0
  O  O22  1  0.750  0.501  0.144  1.0
  O  O23  1  0.750  0.999  0.644  1.0
  O  O24  1  0.750  0.483  0.849  1.0
  O  O25  1  0.750  0.017  0.349  1.0
  O  O26  1  0.250  0.517  0.151  1.0
  O  O27  1  0.250  0.983  0.651  1.0
  O  O28  1  0.250  0.154  0.864  1.0
  O  O29  1  0.250  0.346  0.364  1.0
  O  O30  1  0.750  0.846  0.136  1.0
  O  O31  1  0.750  0.654  0.636  1.0
  O  O32  1  0.750  0.164  0.845  1.0
  O  O33  1  0.750  0.336  0.345  1.0
  O  O34  1  0.250  0.836  0.155  1.0
  O  O35  1  0.250  0.664  0.655  1.0
[/CIF]
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