The material structure described by Cu2P2O7 crystallizes in the monoclinic C2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted 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 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.390
_cell_length_b   5.390
_cell_length_c   4.631
_cell_angle_alpha   77.061
_cell_angle_beta   77.061
_cell_angle_gamma   98.945
_symmetry_Int_Tables_number   1
_cell_volume   124.755
_cell_formula_units_Z   1
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  0.689  0.311  0.000  1.0
  Cu  Cu1  1  0.312  0.688  0.000  1.0
  P  P2  1  0.798  0.806  0.409  1.0
  P  P3  1  0.194  0.202  0.591  1.0
  O  O4  1  0.622  0.622  0.721  1.0
  O  O5  1  0.378  0.378  0.279  1.0
  O  O6  1  0.052  0.364  0.776  1.0
  O  O7  1  0.350  0.043  0.766  1.0
  O  O8  1  0.957  0.650  0.234  1.0
  O  O9  1  0.636  0.948  0.224  1.0
  O  O10  1  0.980  0.020  0.500  1.0
[/CIF]
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The material structure described by Cu2P2O7 crystallizes in the monoclinic C2 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted 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 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing PO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent P(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu2P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.390
_cell_length_b   5.390
_cell_length_c   4.631
_cell_angle_alpha   77.061
_cell_angle_beta   77.061
_cell_angle_gamma   98.945
_symmetry_Int_Tables_number   1
_cell_volume   124.755
_cell_formula_units_Z   1
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  0.689  0.311  0.000  1.0
  Cu  Cu1  1  0.312  0.688  0.000  1.0
  P  P2  1  0.798  0.806  0.409  1.0
  P  P3  1  0.194  0.202  0.591  1.0
  O  O4  1  0.622  0.622  0.721  1.0
  O  O5  1  0.378  0.378  0.279  1.0
  O  O6  1  0.052  0.364  0.776  1.0
  O  O7  1  0.350  0.043  0.766  1.0
  O  O8  1  0.957  0.650  0.234  1.0
  O  O9  1  0.636  0.948  0.224  1.0
  O  O10  1  0.980  0.020  0.500  1.0
[/CIF]
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