The compound described by CuPO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cu(2) atom. is represented by the CIF file [CIF]
data_CuPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.532
_cell_length_b   7.177
_cell_length_c   8.260
_cell_angle_alpha   80.383
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   381.809
_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  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.178  0.781  0.740  1.0
  P  P5  1  0.678  0.219  0.760  1.0
  P  P6  1  0.822  0.219  0.260  1.0
  P  P7  1  0.322  0.781  0.240  1.0
  O  O8  1  0.384  0.798  0.643  1.0
  O  O9  1  0.884  0.202  0.857  1.0
  O  O10  1  0.616  0.202  0.357  1.0
  O  O11  1  0.116  0.798  0.143  1.0
  O  O12  1  0.177  0.953  0.835  1.0
  O  O13  1  0.677  0.047  0.665  1.0
  O  O14  1  0.823  0.047  0.165  1.0
  O  O15  1  0.323  0.953  0.335  1.0
  O  O16  1  0.206  0.582  0.850  1.0
  O  O17  1  0.706  0.418  0.650  1.0
  O  O18  1  0.794  0.418  0.150  1.0
  O  O19  1  0.294  0.582  0.350  1.0
  O  O20  1  0.983  0.785  0.635  1.0
  O  O21  1  0.483  0.215  0.865  1.0
  O  O22  1  0.017  0.215  0.365  1.0
  O  O23  1  0.517  0.785  0.135  1.0
  O  O24  1  0.836  0.680  0.896  1.0
  O  O25  1  0.336  0.320  0.604  1.0
  O  O26  1  0.164  0.320  0.104  1.0
  O  O27  1  0.664  0.680  0.396  1.0
[/CIF]
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The compound described by CuPO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cu(2) atom. is represented by the CIF file [CIF]
data_CuPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.532
_cell_length_b   7.177
_cell_length_c   8.260
_cell_angle_alpha   80.383
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   381.809
_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  0.000  0.500  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  P  P4  1  0.178  0.781  0.740  1.0
  P  P5  1  0.678  0.219  0.760  1.0
  P  P6  1  0.822  0.219  0.260  1.0
  P  P7  1  0.322  0.781  0.240  1.0
  O  O8  1  0.384  0.798  0.643  1.0
  O  O9  1  0.884  0.202  0.857  1.0
  O  O10  1  0.616  0.202  0.357  1.0
  O  O11  1  0.116  0.798  0.143  1.0
  O  O12  1  0.177  0.953  0.835  1.0
  O  O13  1  0.677  0.047  0.665  1.0
  O  O14  1  0.823  0.047  0.165  1.0
  O  O15  1  0.323  0.953  0.335  1.0
  O  O16  1  0.206  0.582  0.850  1.0
  O  O17  1  0.706  0.418  0.650  1.0
  O  O18  1  0.794  0.418  0.150  1.0
  O  O19  1  0.294  0.582  0.350  1.0
  O  O20  1  0.983  0.785  0.635  1.0
  O  O21  1  0.483  0.215  0.865  1.0
  O  O22  1  0.017  0.215  0.365  1.0
  O  O23  1  0.517  0.785  0.135  1.0
  O  O24  1  0.836  0.680  0.896  1.0
  O  O25  1  0.336  0.320  0.604  1.0
  O  O26  1  0.164  0.320  0.104  1.0
  O  O27  1  0.664  0.680  0.396  1.0
[/CIF]
.