The material described by Cu2PO5 crystallizes in the monoclinic Pm space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(15), one O(16), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(13), and one O(14) atom. In the third Cu site, Cu(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(8), and two equivalent O(13) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted see-saw-like geometry to one O(2), one O(7), and two equivalent O(14) atoms. In the fifth Cu site, Cu(5) is bonded in a distorted see-saw-like geometry to one O(3), one O(6), and two equivalent O(15) atoms. In the sixth Cu site, Cu(6) is bonded in a distorted see-saw-like geometry to one O(4), one O(5), and two equivalent O(16) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(5), one O(9), and two equivalent O(13) atoms. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(6), and two equivalent O(14) atoms. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(11), one O(7), and two equivalent O(15) atoms. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(12), one O(8), and two equivalent O(16) atoms. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cu(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cu(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cu(6) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(6) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(5) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(4) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(3) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a trigonal non-coplanar geometry to one Cu(2), one Cu(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(5), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(6), and one P(4) atom. is represented by the CIF card [CIF]
data_Cu2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.612
_cell_length_b   7.309
_cell_length_c   6.215
_cell_angle_alpha   89.998
_cell_angle_beta   89.998
_cell_angle_gamma   90.102
_symmetry_Int_Tables_number   1
_cell_volume   391.171
_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  0.500  0.999  0.734  1.0
  Cu  Cu1  1  0.001  0.499  0.765  1.0
  Cu  Cu2  1  0.500  0.999  0.266  1.0
  Cu  Cu3  1  0.001  0.499  0.234  1.0
  Cu  Cu4  1  0.767  0.217  0.500  1.0
  Cu  Cu5  1  0.229  0.781  0.500  1.0
  Cu  Cu6  1  0.271  0.283  1.000  1.0
  Cu  Cu7  1  0.729  0.719  1.000  1.0
  P  P8  1  0.750  0.299  1.000  1.0
  P  P9  1  0.250  0.702  1.000  1.0
  P  P10  1  0.250  0.201  0.500  1.0
  P  P11  1  0.750  0.799  0.500  1.0
  O  O12  1  0.625  0.385  0.500  1.0
  O  O13  1  0.373  0.616  0.500  1.0
  O  O14  1  0.128  0.116  1.000  1.0
  O  O15  1  0.871  0.887  1.000  1.0
  O  O16  1  0.658  0.478  1.000  1.0
  O  O17  1  0.343  0.524  1.000  1.0
  O  O18  1  0.158  0.022  0.500  1.0
  O  O19  1  0.842  0.978  0.500  1.0
  O  O20  1  0.639  0.134  1.000  1.0
  O  O21  1  0.360  0.868  1.000  1.0
  O  O22  1  0.140  0.366  0.500  1.0
  O  O23  1  0.861  0.634  0.500  1.0
  O  O24  1  0.863  0.294  0.798  1.0
  O  O25  1  0.137  0.706  0.799  1.0
  O  O26  1  0.364  0.205  0.701  1.0
  O  O27  1  0.637  0.794  0.701  1.0
  O  O28  1  0.137  0.706  0.201  1.0
  O  O29  1  0.863  0.294  0.202  1.0
  O  O30  1  0.637  0.794  0.299  1.0
  O  O31  1  0.364  0.205  0.299  1.0
[/CIF]
.
The material described by Cu2PO5 crystallizes in the monoclinic Pm space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(15), one O(16), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), one O(13), and one O(14) atom. In the third Cu site, Cu(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(8), and two equivalent O(13) atoms. In the fourth Cu site, Cu(4) is bonded in a distorted see-saw-like geometry to one O(2), one O(7), and two equivalent O(14) atoms. In the fifth Cu site, Cu(5) is bonded in a distorted see-saw-like geometry to one O(3), one O(6), and two equivalent O(15) atoms. In the sixth Cu site, Cu(6) is bonded in a distorted see-saw-like geometry to one O(4), one O(5), and two equivalent O(16) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(5), one O(9), and two equivalent O(13) atoms. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(6), and two equivalent O(14) atoms. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(11), one O(7), and two equivalent O(15) atoms. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(12), one O(8), and two equivalent O(16) atoms. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cu(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cu(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cu(6) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(6) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(5) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(4) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(3) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Cu(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Cu(2), one Cu(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a trigonal non-coplanar geometry to one Cu(2), one Cu(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(5), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(6), and one P(4) atom. is represented by the CIF card [CIF]
data_Cu2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.612
_cell_length_b   7.309
_cell_length_c   6.215
_cell_angle_alpha   89.998
_cell_angle_beta   89.998
_cell_angle_gamma   90.102
_symmetry_Int_Tables_number   1
_cell_volume   391.171
_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  0.500  0.999  0.734  1.0
  Cu  Cu1  1  0.001  0.499  0.765  1.0
  Cu  Cu2  1  0.500  0.999  0.266  1.0
  Cu  Cu3  1  0.001  0.499  0.234  1.0
  Cu  Cu4  1  0.767  0.217  0.500  1.0
  Cu  Cu5  1  0.229  0.781  0.500  1.0
  Cu  Cu6  1  0.271  0.283  1.000  1.0
  Cu  Cu7  1  0.729  0.719  1.000  1.0
  P  P8  1  0.750  0.299  1.000  1.0
  P  P9  1  0.250  0.702  1.000  1.0
  P  P10  1  0.250  0.201  0.500  1.0
  P  P11  1  0.750  0.799  0.500  1.0
  O  O12  1  0.625  0.385  0.500  1.0
  O  O13  1  0.373  0.616  0.500  1.0
  O  O14  1  0.128  0.116  1.000  1.0
  O  O15  1  0.871  0.887  1.000  1.0
  O  O16  1  0.658  0.478  1.000  1.0
  O  O17  1  0.343  0.524  1.000  1.0
  O  O18  1  0.158  0.022  0.500  1.0
  O  O19  1  0.842  0.978  0.500  1.0
  O  O20  1  0.639  0.134  1.000  1.0
  O  O21  1  0.360  0.868  1.000  1.0
  O  O22  1  0.140  0.366  0.500  1.0
  O  O23  1  0.861  0.634  0.500  1.0
  O  O24  1  0.863  0.294  0.798  1.0
  O  O25  1  0.137  0.706  0.799  1.0
  O  O26  1  0.364  0.205  0.701  1.0
  O  O27  1  0.637  0.794  0.701  1.0
  O  O28  1  0.137  0.706  0.201  1.0
  O  O29  1  0.863  0.294  0.202  1.0
  O  O30  1  0.637  0.794  0.299  1.0
  O  O31  1  0.364  0.205  0.299  1.0
[/CIF]
.