The material described by CuP(HO)5 crystallizes in the orthorhombic P2_12_12_1 space group. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form CuO5 square pyramids that share corners with three equivalent P(1)HO3 tetrahedra. P(1) is bonded to one H(5), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Cu(1)O5 square pyramids. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) and one O(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(1) atom. There are five inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one P(1), and one H(1) atom. In the third O site, O(4) is bonded in a distorted water-like geometry to one Cu(1), one H(1), and one H(2) atom. In the fourth O site, O(5) is bonded in a distorted water-like geometry to one Cu(1), one H(3), and one H(4) atom. In the fifth O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one P(1), and one H(2) atom. is represented by the CIF file [CIF]
data_CuP(HO)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.714
_cell_length_b   7.424
_cell_length_c   9.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   452.560
_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  0.266  0.029  0.095  1.0
  Cu  Cu1  1  0.766  0.471  0.905  1.0
  Cu  Cu2  1  0.734  0.529  0.405  1.0
  Cu  Cu3  1  0.234  0.971  0.595  1.0
  P  P4  1  0.013  0.678  0.149  1.0
  P  P5  1  0.513  0.822  0.851  1.0
  P  P6  1  0.987  0.178  0.351  1.0
  P  P7  1  0.487  0.322  0.649  1.0
  H  H8  1  0.180  0.367  0.037  1.0
  H  H9  1  0.680  0.133  0.963  1.0
  H  H10  1  0.820  0.867  0.463  1.0
  H  H11  1  0.320  0.633  0.537  1.0
  H  H12  1  0.374  0.312  0.942  1.0
  H  H13  1  0.874  0.188  0.058  1.0
  H  H14  1  0.626  0.812  0.558  1.0
  H  H15  1  0.126  0.688  0.442  1.0
  H  H16  1  0.520  0.938  0.340  1.0
  H  H17  1  0.020  0.562  0.660  1.0
  H  H18  1  0.480  0.438  0.160  1.0
  H  H19  1  0.980  0.062  0.840  1.0
  H  H20  1  0.563  0.141  0.325  1.0
  H  H21  1  0.063  0.359  0.675  1.0
  H  H22  1  0.437  0.641  0.175  1.0
  H  H23  1  0.937  0.859  0.825  1.0
  H  H24  1  0.863  0.803  0.117  1.0
  H  H25  1  0.363  0.697  0.883  1.0
  H  H26  1  0.137  0.303  0.383  1.0
  H  H27  1  0.637  0.197  0.617  1.0
  O  O28  1  0.985  0.610  0.309  1.0
  O  O29  1  0.485  0.890  0.691  1.0
  O  O30  1  0.015  0.110  0.191  1.0
  O  O31  1  0.515  0.390  0.809  1.0
  O  O32  1  0.219  0.772  0.140  1.0
  O  O33  1  0.719  0.728  0.860  1.0
  O  O34  1  0.781  0.272  0.360  1.0
  O  O35  1  0.281  0.228  0.640  1.0
  O  O36  1  0.999  0.524  0.034  1.0
  O  O37  1  0.499  0.976  0.966  1.0
  O  O38  1  0.001  0.024  0.466  1.0
  O  O39  1  0.501  0.476  0.534  1.0
  O  O40  1  0.302  0.288  0.037  1.0
  O  O41  1  0.802  0.212  0.963  1.0
  O  O42  1  0.698  0.788  0.463  1.0
  O  O43  1  0.198  0.712  0.537  1.0
  O  O44  1  0.455  0.051  0.313  1.0
  O  O45  1  0.955  0.449  0.687  1.0
  O  O46  1  0.545  0.551  0.187  1.0
  O  O47  1  0.045  0.949  0.813  1.0
[/CIF]
.
The material described by CuP(HO)5 crystallizes in the orthorhombic P2_12_12_1 space group. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form CuO5 square pyramids that share corners with three equivalent P(1)HO3 tetrahedra. P(1) is bonded to one H(5), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Cu(1)O5 square pyramids. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) and one O(4) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(1) and one O(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(1) atom. There are five inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one P(1), and one H(1) atom. In the third O site, O(4) is bonded in a distorted water-like geometry to one Cu(1), one H(1), and one H(2) atom. In the fourth O site, O(5) is bonded in a distorted water-like geometry to one Cu(1), one H(3), and one H(4) atom. In the fifth O site, O(1) is bonded in a trigonal planar geometry to one Cu(1), one P(1), and one H(2) atom. is represented by the CIF file [CIF]
data_CuP(HO)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.714
_cell_length_b   7.424
_cell_length_c   9.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   452.560
_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  0.266  0.029  0.095  1.0
  Cu  Cu1  1  0.766  0.471  0.905  1.0
  Cu  Cu2  1  0.734  0.529  0.405  1.0
  Cu  Cu3  1  0.234  0.971  0.595  1.0
  P  P4  1  0.013  0.678  0.149  1.0
  P  P5  1  0.513  0.822  0.851  1.0
  P  P6  1  0.987  0.178  0.351  1.0
  P  P7  1  0.487  0.322  0.649  1.0
  H  H8  1  0.180  0.367  0.037  1.0
  H  H9  1  0.680  0.133  0.963  1.0
  H  H10  1  0.820  0.867  0.463  1.0
  H  H11  1  0.320  0.633  0.537  1.0
  H  H12  1  0.374  0.312  0.942  1.0
  H  H13  1  0.874  0.188  0.058  1.0
  H  H14  1  0.626  0.812  0.558  1.0
  H  H15  1  0.126  0.688  0.442  1.0
  H  H16  1  0.520  0.938  0.340  1.0
  H  H17  1  0.020  0.562  0.660  1.0
  H  H18  1  0.480  0.438  0.160  1.0
  H  H19  1  0.980  0.062  0.840  1.0
  H  H20  1  0.563  0.141  0.325  1.0
  H  H21  1  0.063  0.359  0.675  1.0
  H  H22  1  0.437  0.641  0.175  1.0
  H  H23  1  0.937  0.859  0.825  1.0
  H  H24  1  0.863  0.803  0.117  1.0
  H  H25  1  0.363  0.697  0.883  1.0
  H  H26  1  0.137  0.303  0.383  1.0
  H  H27  1  0.637  0.197  0.617  1.0
  O  O28  1  0.985  0.610  0.309  1.0
  O  O29  1  0.485  0.890  0.691  1.0
  O  O30  1  0.015  0.110  0.191  1.0
  O  O31  1  0.515  0.390  0.809  1.0
  O  O32  1  0.219  0.772  0.140  1.0
  O  O33  1  0.719  0.728  0.860  1.0
  O  O34  1  0.781  0.272  0.360  1.0
  O  O35  1  0.281  0.228  0.640  1.0
  O  O36  1  0.999  0.524  0.034  1.0
  O  O37  1  0.499  0.976  0.966  1.0
  O  O38  1  0.001  0.024  0.466  1.0
  O  O39  1  0.501  0.476  0.534  1.0
  O  O40  1  0.302  0.288  0.037  1.0
  O  O41  1  0.802  0.212  0.963  1.0
  O  O42  1  0.698  0.788  0.463  1.0
  O  O43  1  0.198  0.712  0.537  1.0
  O  O44  1  0.455  0.051  0.313  1.0
  O  O45  1  0.955  0.449  0.687  1.0
  O  O46  1  0.545  0.551  0.187  1.0
  O  O47  1  0.045  0.949  0.813  1.0
[/CIF]
.