The material described by Cu2(OH)PO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Cu(2)O5 trigonal bipyramids, and edges with two equivalent Cu(1)O6 octahedra. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form CuO5 trigonal bipyramids that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 54-71°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with four equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-65°. H(1) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. In the third 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 fourth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one P(1) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(1), and one H(1) atom. is represented by the CIF file [CIF]
data_Cu2PHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.946
_cell_length_b   8.122
_cell_length_c   8.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.136
_symmetry_Int_Tables_number   1
_cell_volume   411.376
_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  0.251  0.500  0.003  1.0
  Cu  Cu1  1  0.751  0.000  0.497  1.0
  Cu  Cu2  1  0.749  0.500  0.997  1.0
  Cu  Cu3  1  0.249  1.000  0.503  1.0
  Cu  Cu4  1  0.988  0.862  0.874  1.0
  Cu  Cu5  1  0.488  0.362  0.626  1.0
  Cu  Cu6  1  0.012  0.138  0.126  1.0
  Cu  Cu7  1  0.512  0.638  0.374  1.0
  P  P8  1  0.495  0.732  0.752  1.0
  P  P9  1  0.995  0.232  0.748  1.0
  P  P10  1  0.505  0.268  0.248  1.0
  P  P11  1  0.005  0.768  0.252  1.0
  H  H12  1  0.011  0.580  0.793  1.0
  H  H13  1  0.511  0.080  0.707  1.0
  H  H14  1  0.989  0.420  0.207  1.0
  H  H15  1  0.489  0.920  0.293  1.0
  O  O16  1  0.499  0.633  0.911  1.0
  O  O17  1  0.999  0.133  0.589  1.0
  O  O18  1  0.501  0.367  0.089  1.0
  O  O19  1  0.001  0.867  0.411  1.0
  O  O20  1  0.292  0.850  0.748  1.0
  O  O21  1  0.792  0.350  0.752  1.0
  O  O22  1  0.708  0.150  0.252  1.0
  O  O23  1  0.208  0.650  0.248  1.0
  O  O24  1  0.472  0.602  0.616  1.0
  O  O25  1  0.972  0.102  0.884  1.0
  O  O26  1  0.528  0.398  0.384  1.0
  O  O27  1  0.028  0.898  0.116  1.0
  O  O28  1  0.004  0.625  0.900  1.0
  O  O29  1  0.504  0.125  0.600  1.0
  O  O30  1  0.996  0.375  0.100  1.0
  O  O31  1  0.496  0.875  0.400  1.0
  O  O32  1  0.715  0.831  0.733  1.0
  O  O33  1  0.215  0.331  0.767  1.0
  O  O34  1  0.285  0.169  0.267  1.0
  O  O35  1  0.785  0.669  0.233  1.0
[/CIF]
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The material described by Cu2(OH)PO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, corners with four equivalent Cu(2)O5 trigonal bipyramids, and edges with two equivalent Cu(1)O6 octahedra. In the second Cu site, Cu(2) is bonded to one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form CuO5 trigonal bipyramids that share corners with four equivalent Cu(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Cu(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 54-71°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra and corners with four equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 52-65°. H(1) is bonded in a single-bond geometry to one O(4) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. In the third 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 fourth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Cu(2) and one P(1) atom. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(1), and one H(1) atom. is represented by the CIF file [CIF]
data_Cu2PHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.946
_cell_length_b   8.122
_cell_length_c   8.519
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.136
_symmetry_Int_Tables_number   1
_cell_volume   411.376
_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  0.251  0.500  0.003  1.0
  Cu  Cu1  1  0.751  0.000  0.497  1.0
  Cu  Cu2  1  0.749  0.500  0.997  1.0
  Cu  Cu3  1  0.249  1.000  0.503  1.0
  Cu  Cu4  1  0.988  0.862  0.874  1.0
  Cu  Cu5  1  0.488  0.362  0.626  1.0
  Cu  Cu6  1  0.012  0.138  0.126  1.0
  Cu  Cu7  1  0.512  0.638  0.374  1.0
  P  P8  1  0.495  0.732  0.752  1.0
  P  P9  1  0.995  0.232  0.748  1.0
  P  P10  1  0.505  0.268  0.248  1.0
  P  P11  1  0.005  0.768  0.252  1.0
  H  H12  1  0.011  0.580  0.793  1.0
  H  H13  1  0.511  0.080  0.707  1.0
  H  H14  1  0.989  0.420  0.207  1.0
  H  H15  1  0.489  0.920  0.293  1.0
  O  O16  1  0.499  0.633  0.911  1.0
  O  O17  1  0.999  0.133  0.589  1.0
  O  O18  1  0.501  0.367  0.089  1.0
  O  O19  1  0.001  0.867  0.411  1.0
  O  O20  1  0.292  0.850  0.748  1.0
  O  O21  1  0.792  0.350  0.752  1.0
  O  O22  1  0.708  0.150  0.252  1.0
  O  O23  1  0.208  0.650  0.248  1.0
  O  O24  1  0.472  0.602  0.616  1.0
  O  O25  1  0.972  0.102  0.884  1.0
  O  O26  1  0.528  0.398  0.384  1.0
  O  O27  1  0.028  0.898  0.116  1.0
  O  O28  1  0.004  0.625  0.900  1.0
  O  O29  1  0.504  0.125  0.600  1.0
  O  O30  1  0.996  0.375  0.100  1.0
  O  O31  1  0.496  0.875  0.400  1.0
  O  O32  1  0.715  0.831  0.733  1.0
  O  O33  1  0.215  0.331  0.767  1.0
  O  O34  1  0.285  0.169  0.267  1.0
  O  O35  1  0.785  0.669  0.233  1.0
[/CIF]
.