The structure described by BiCu2PO6 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent Cu(2)O5 square pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(2)O5 square pyramid. In the second Cu site, Cu(2) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. Bi(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(4) atoms. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Cu(2)O5 square pyramids and corners with three equivalent Cu(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Cu(1), one Cu(2), and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OCu2Bi2 tetrahedra. is represented by the CIF card [CIF]
data_Cu2BiPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.174
_cell_length_b   7.885
_cell_length_c   12.032
_cell_angle_alpha   90.047
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.884
_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  0.250  0.683  0.931  1.0
  Cu  Cu1  1  0.750  0.812  0.588  1.0
  Cu  Cu2  1  0.750  0.183  0.569  1.0
  Cu  Cu3  1  0.750  0.688  0.088  1.0
  Cu  Cu4  1  0.250  0.312  0.912  1.0
  Cu  Cu5  1  0.250  0.188  0.411  1.0
  Cu  Cu6  1  0.250  0.817  0.431  1.0
  Cu  Cu7  1  0.750  0.317  0.069  1.0
  Bi  Bi8  1  0.750  0.527  0.389  1.0
  Bi  Bi9  1  0.250  0.473  0.611  1.0
  Bi  Bi10  1  0.750  0.972  0.889  1.0
  Bi  Bi11  1  0.250  0.027  0.111  1.0
  P  P12  1  0.250  0.037  0.697  1.0
  P  P13  1  0.750  0.963  0.303  1.0
  P  P14  1  0.250  0.463  0.197  1.0
  P  P15  1  0.750  0.537  0.803  1.0
  O  O16  1  0.750  0.420  0.702  1.0
  O  O17  1  1.000  0.507  0.875  1.0
  O  O18  1  0.250  0.275  0.233  1.0
  O  O19  1  0.000  0.993  0.375  1.0
  O  O20  1  0.750  0.775  0.267  1.0
  O  O21  1  0.998  0.823  0.006  1.0
  O  O22  1  0.500  0.493  0.125  1.0
  O  O23  1  0.500  0.507  0.875  1.0
  O  O24  1  0.002  0.323  0.494  1.0
  O  O25  1  0.750  0.725  0.767  1.0
  O  O26  1  0.250  0.225  0.733  1.0
  O  O27  1  1.000  0.493  0.125  1.0
  O  O28  1  0.750  0.080  0.202  1.0
  O  O29  1  0.498  0.323  0.494  1.0
  O  O30  1  0.500  0.007  0.625  1.0
  O  O31  1  0.498  0.177  0.994  1.0
  O  O32  1  0.502  0.823  0.006  1.0
  O  O33  1  0.502  0.677  0.506  1.0
  O  O34  1  0.250  0.920  0.798  1.0
  O  O35  1  0.002  0.177  0.994  1.0
  O  O36  1  0.250  0.580  0.298  1.0
  O  O37  1  1.000  0.007  0.625  1.0
  O  O38  1  0.998  0.677  0.506  1.0
  O  O39  1  0.500  0.993  0.375  1.0
[/CIF]
.
The structure described by BiCu2PO6 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent Cu(2)O5 square pyramids, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(2)O5 square pyramid. In the second Cu site, Cu(2) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted CuO5 square pyramids that share corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Cu(1)O5 trigonal bipyramids, and  an edgeedge with one Cu(1)O5 trigonal bipyramid. Bi(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(4) atoms. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with three equivalent Cu(2)O5 square pyramids and corners with three equivalent Cu(1)O5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Cu(1), one Cu(2), and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OCu2Bi2 tetrahedra. is represented by the CIF card [CIF]
data_Cu2BiPO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.174
_cell_length_b   7.885
_cell_length_c   12.032
_cell_angle_alpha   90.047
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.884
_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  0.250  0.683  0.931  1.0
  Cu  Cu1  1  0.750  0.812  0.588  1.0
  Cu  Cu2  1  0.750  0.183  0.569  1.0
  Cu  Cu3  1  0.750  0.688  0.088  1.0
  Cu  Cu4  1  0.250  0.312  0.912  1.0
  Cu  Cu5  1  0.250  0.188  0.411  1.0
  Cu  Cu6  1  0.250  0.817  0.431  1.0
  Cu  Cu7  1  0.750  0.317  0.069  1.0
  Bi  Bi8  1  0.750  0.527  0.389  1.0
  Bi  Bi9  1  0.250  0.473  0.611  1.0
  Bi  Bi10  1  0.750  0.972  0.889  1.0
  Bi  Bi11  1  0.250  0.027  0.111  1.0
  P  P12  1  0.250  0.037  0.697  1.0
  P  P13  1  0.750  0.963  0.303  1.0
  P  P14  1  0.250  0.463  0.197  1.0
  P  P15  1  0.750  0.537  0.803  1.0
  O  O16  1  0.750  0.420  0.702  1.0
  O  O17  1  1.000  0.507  0.875  1.0
  O  O18  1  0.250  0.275  0.233  1.0
  O  O19  1  0.000  0.993  0.375  1.0
  O  O20  1  0.750  0.775  0.267  1.0
  O  O21  1  0.998  0.823  0.006  1.0
  O  O22  1  0.500  0.493  0.125  1.0
  O  O23  1  0.500  0.507  0.875  1.0
  O  O24  1  0.002  0.323  0.494  1.0
  O  O25  1  0.750  0.725  0.767  1.0
  O  O26  1  0.250  0.225  0.733  1.0
  O  O27  1  1.000  0.493  0.125  1.0
  O  O28  1  0.750  0.080  0.202  1.0
  O  O29  1  0.498  0.323  0.494  1.0
  O  O30  1  0.500  0.007  0.625  1.0
  O  O31  1  0.498  0.177  0.994  1.0
  O  O32  1  0.502  0.823  0.006  1.0
  O  O33  1  0.502  0.677  0.506  1.0
  O  O34  1  0.250  0.920  0.798  1.0
  O  O35  1  0.002  0.177  0.994  1.0
  O  O36  1  0.250  0.580  0.298  1.0
  O  O37  1  1.000  0.007  0.625  1.0
  O  O38  1  0.998  0.677  0.506  1.0
  O  O39  1  0.500  0.993  0.375  1.0
[/CIF]
.