The material described by Cu(PO3)2 crystallizes in the monoclinic C2/c space group. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(1) atoms. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing PO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Cu(PO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   6.837
_cell_length_c   4.946
_cell_angle_alpha   74.633
_cell_angle_beta   74.633
_cell_angle_gamma   84.497
_symmetry_Int_Tables_number   1
_cell_volume   214.920
_cell_formula_units_Z   2
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  0.127  0.873  0.750  1.0
  Cu  Cu1  1  0.873  0.127  0.250  1.0
  P  P2  1  0.803  0.621  0.244  1.0
  P  P3  1  0.197  0.379  0.756  1.0
  P  P4  1  0.379  0.197  0.256  1.0
  P  P5  1  0.621  0.803  0.744  1.0
  O  O6  1  0.044  0.210  0.865  1.0
  O  O7  1  0.633  0.676  0.509  1.0
  O  O8  1  0.594  0.127  0.165  1.0
  O  O9  1  0.676  0.633  0.009  1.0
  O  O10  1  0.873  0.406  0.335  1.0
  O  O11  1  0.790  0.956  0.635  1.0
  O  O12  1  0.367  0.324  0.491  1.0
  O  O13  1  0.210  0.044  0.365  1.0
  O  O14  1  0.127  0.594  0.665  1.0
  O  O15  1  0.324  0.367  0.991  1.0
  O  O16  1  0.406  0.873  0.835  1.0
  O  O17  1  0.956  0.790  0.135  1.0
[/CIF]
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The material described by Cu(PO3)2 crystallizes in the monoclinic C2/c space group. Cu(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(1) atoms. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing PO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Cu(PO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   6.837
_cell_length_c   4.946
_cell_angle_alpha   74.633
_cell_angle_beta   74.633
_cell_angle_gamma   84.497
_symmetry_Int_Tables_number   1
_cell_volume   214.920
_cell_formula_units_Z   2
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  0.127  0.873  0.750  1.0
  Cu  Cu1  1  0.873  0.127  0.250  1.0
  P  P2  1  0.803  0.621  0.244  1.0
  P  P3  1  0.197  0.379  0.756  1.0
  P  P4  1  0.379  0.197  0.256  1.0
  P  P5  1  0.621  0.803  0.744  1.0
  O  O6  1  0.044  0.210  0.865  1.0
  O  O7  1  0.633  0.676  0.509  1.0
  O  O8  1  0.594  0.127  0.165  1.0
  O  O9  1  0.676  0.633  0.009  1.0
  O  O10  1  0.873  0.406  0.335  1.0
  O  O11  1  0.790  0.956  0.635  1.0
  O  O12  1  0.367  0.324  0.491  1.0
  O  O13  1  0.210  0.044  0.365  1.0
  O  O14  1  0.127  0.594  0.665  1.0
  O  O15  1  0.324  0.367  0.991  1.0
  O  O16  1  0.406  0.873  0.835  1.0
  O  O17  1  0.956  0.790  0.135  1.0
[/CIF]
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