The structure described by Cu3Bi2(PO7)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with four equivalent Cu(2)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(2) and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Bi(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(2), one Bi(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Cu3Bi2(PO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.256
_cell_length_b   7.256
_cell_length_c   9.454
_cell_angle_alpha   53.783
_cell_angle_beta   53.783
_cell_angle_gamma   49.899
_symmetry_Int_Tables_number   1
_cell_volume   288.800
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Bi  Bi3  1  0.169  0.169  0.765  1.0
  Bi  Bi4  1  0.831  0.831  0.235  1.0
  P  P5  1  0.800  0.800  0.658  1.0
  P  P6  1  0.200  0.200  0.342  1.0
  O  O7  1  0.159  0.159  0.015  1.0
  O  O8  1  0.841  0.841  0.985  1.0
  O  O9  1  0.113  0.113  0.552  1.0
  O  O10  1  0.887  0.887  0.448  1.0
  O  O11  1  0.650  0.650  0.736  1.0
  O  O12  1  0.350  0.350  0.264  1.0
  O  O13  1  0.203  0.797  0.000  1.0
  O  O14  1  0.797  0.203  0.000  1.0
  O  O15  1  0.609  0.035  0.726  1.0
  O  O16  1  0.035  0.609  0.726  1.0
  O  O17  1  0.391  0.965  0.274  1.0
  O  O18  1  0.965  0.391  0.274  1.0
  O  O19  1  0.633  0.633  0.063  1.0
  O  O20  1  0.367  0.367  0.937  1.0
[/CIF]
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The structure described by Cu3Bi2(PO7)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with four equivalent Cu(2)O6 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form CuO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and edges with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra and corners with two equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(2) and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Bi(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Bi(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(2), one Bi(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent Cu(2) atoms. is represented by the CIF file [CIF]
data_Cu3Bi2(PO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.256
_cell_length_b   7.256
_cell_length_c   9.454
_cell_angle_alpha   53.783
_cell_angle_beta   53.783
_cell_angle_gamma   49.899
_symmetry_Int_Tables_number   1
_cell_volume   288.800
_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
  Cu  Cu0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Bi  Bi3  1  0.169  0.169  0.765  1.0
  Bi  Bi4  1  0.831  0.831  0.235  1.0
  P  P5  1  0.800  0.800  0.658  1.0
  P  P6  1  0.200  0.200  0.342  1.0
  O  O7  1  0.159  0.159  0.015  1.0
  O  O8  1  0.841  0.841  0.985  1.0
  O  O9  1  0.113  0.113  0.552  1.0
  O  O10  1  0.887  0.887  0.448  1.0
  O  O11  1  0.650  0.650  0.736  1.0
  O  O12  1  0.350  0.350  0.264  1.0
  O  O13  1  0.203  0.797  0.000  1.0
  O  O14  1  0.797  0.203  0.000  1.0
  O  O15  1  0.609  0.035  0.726  1.0
  O  O16  1  0.035  0.609  0.726  1.0
  O  O17  1  0.391  0.965  0.274  1.0
  O  O18  1  0.965  0.391  0.274  1.0
  O  O19  1  0.633  0.633  0.063  1.0
  O  O20  1  0.367  0.367  0.937  1.0
[/CIF]
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