The material structure described by Cu3BO5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted edge-sharing CuO6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing CuO6 octahedra. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Cu(3), one Cu(4), and two equivalent Cu(1) atoms. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), two equivalent Cu(2), and one B(1) atom. In the third O site, O(2) is bonded to one Cu(2), one Cu(3), and two equivalent Cu(1) atoms to form distorted corner-sharing OCu4 tetrahedra. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one B(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Cu(3), and one B(1) atom. is represented by the CIF file [CIF]
data_Cu3BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.316
_cell_length_b   3.223
_cell_length_c   11.890
_cell_angle_alpha   86.475
_cell_angle_beta   90.003
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   356.339
_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  0.732  0.409  0.377  1.0
  Cu  Cu1  1  0.268  0.591  0.623  1.0
  Cu  Cu2  1  0.232  0.591  0.123  1.0
  Cu  Cu3  1  0.768  0.409  0.877  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.980  0.916  0.276  1.0
  Cu  Cu7  1  0.020  0.084  0.724  1.0
  Cu  Cu8  1  0.480  0.084  0.224  1.0
  Cu  Cu9  1  0.520  0.916  0.776  1.0
  Cu  Cu10  1  0.500  0.500  0.000  1.0
  Cu  Cu11  1  0.000  0.500  0.500  1.0
  B  B12  1  0.763  0.367  0.130  1.0
  B  B13  1  0.237  0.633  0.870  1.0
  B  B14  1  0.263  0.633  0.370  1.0
  B  B15  1  0.737  0.367  0.630  1.0
  O  O16  1  0.842  0.345  0.033  1.0
  O  O17  1  0.158  0.655  0.967  1.0
  O  O18  1  0.342  0.655  0.467  1.0
  O  O19  1  0.658  0.345  0.533  1.0
  O  O20  1  0.585  0.010  0.357  1.0
  O  O21  1  0.415  0.990  0.643  1.0
  O  O22  1  0.085  0.990  0.143  1.0
  O  O23  1  0.915  0.010  0.857  1.0
  O  O24  1  0.618  0.449  0.129  1.0
  O  O25  1  0.382  0.551  0.871  1.0
  O  O26  1  0.118  0.551  0.371  1.0
  O  O27  1  0.882  0.449  0.629  1.0
  O  O28  1  0.329  0.677  0.267  1.0
  O  O29  1  0.671  0.323  0.733  1.0
  O  O30  1  0.829  0.323  0.233  1.0
  O  O31  1  0.171  0.677  0.767  1.0
  O  O32  1  0.873  0.813  0.413  1.0
  O  O33  1  0.127  0.187  0.587  1.0
  O  O34  1  0.373  0.187  0.087  1.0
  O  O35  1  0.627  0.813  0.913  1.0
[/CIF]
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The material structure described by Cu3BO5 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms to form distorted edge-sharing CuO6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing CuO6 octahedra. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. In the fourth Cu site, Cu(4) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Cu(3), one Cu(4), and two equivalent Cu(1) atoms. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Cu(1), two equivalent Cu(2), and one B(1) atom. In the third O site, O(2) is bonded to one Cu(2), one Cu(3), and two equivalent Cu(1) atoms to form distorted corner-sharing OCu4 tetrahedra. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one B(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Cu(1), two equivalent Cu(3), and one B(1) atom. is represented by the CIF file [CIF]
data_Cu3BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.316
_cell_length_b   3.223
_cell_length_c   11.890
_cell_angle_alpha   86.475
_cell_angle_beta   90.003
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   356.339
_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  0.732  0.409  0.377  1.0
  Cu  Cu1  1  0.268  0.591  0.623  1.0
  Cu  Cu2  1  0.232  0.591  0.123  1.0
  Cu  Cu3  1  0.768  0.409  0.877  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.980  0.916  0.276  1.0
  Cu  Cu7  1  0.020  0.084  0.724  1.0
  Cu  Cu8  1  0.480  0.084  0.224  1.0
  Cu  Cu9  1  0.520  0.916  0.776  1.0
  Cu  Cu10  1  0.500  0.500  0.000  1.0
  Cu  Cu11  1  0.000  0.500  0.500  1.0
  B  B12  1  0.763  0.367  0.130  1.0
  B  B13  1  0.237  0.633  0.870  1.0
  B  B14  1  0.263  0.633  0.370  1.0
  B  B15  1  0.737  0.367  0.630  1.0
  O  O16  1  0.842  0.345  0.033  1.0
  O  O17  1  0.158  0.655  0.967  1.0
  O  O18  1  0.342  0.655  0.467  1.0
  O  O19  1  0.658  0.345  0.533  1.0
  O  O20  1  0.585  0.010  0.357  1.0
  O  O21  1  0.415  0.990  0.643  1.0
  O  O22  1  0.085  0.990  0.143  1.0
  O  O23  1  0.915  0.010  0.857  1.0
  O  O24  1  0.618  0.449  0.129  1.0
  O  O25  1  0.382  0.551  0.871  1.0
  O  O26  1  0.118  0.551  0.371  1.0
  O  O27  1  0.882  0.449  0.629  1.0
  O  O28  1  0.329  0.677  0.267  1.0
  O  O29  1  0.671  0.323  0.733  1.0
  O  O30  1  0.829  0.323  0.233  1.0
  O  O31  1  0.171  0.677  0.767  1.0
  O  O32  1  0.873  0.813  0.413  1.0
  O  O33  1  0.127  0.187  0.587  1.0
  O  O34  1  0.373  0.187  0.087  1.0
  O  O35  1  0.627  0.813  0.913  1.0
[/CIF]
.