The compound described by CaCu2(P2O7)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(14), one O(2), one O(4), one O(5), one O(6), and one O(9) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(10), one O(11), one O(14), and one O(4) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(12), one O(13), one O(2), one O(3), and one O(9) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra and corners with three equivalent Cu(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(12), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(4)O4 tetrahedra and corners with three equivalent Cu(2)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(10), one O(13), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(14), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(1), one Cu(2), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Cu(1), and one P(4) atom. is represented by the CIF card [CIF]
data_CaCu2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.419
_cell_length_b   7.992
_cell_length_c   12.877
_cell_angle_alpha   90.192
_cell_angle_beta   93.555
_cell_angle_gamma   90.214
_symmetry_Int_Tables_number   1
_cell_volume   556.555
_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
  Ca  Ca0  1  0.705  0.684  0.731  1.0
  Ca  Ca1  1  0.295  0.316  0.269  1.0
  Cu  Cu2  1  0.274  0.359  0.619  1.0
  Cu  Cu3  1  0.234  0.860  0.879  1.0
  Cu  Cu4  1  0.726  0.641  0.381  1.0
  Cu  Cu5  1  0.766  0.140  0.121  1.0
  P  P6  1  0.815  0.303  0.487  1.0
  P  P7  1  0.690  0.801  0.012  1.0
  P  P8  1  0.185  0.697  0.513  1.0
  P  P9  1  0.310  0.199  0.988  1.0
  P  P10  1  0.265  0.970  0.667  1.0
  P  P11  1  0.230  0.474  0.830  1.0
  P  P12  1  0.735  0.030  0.333  1.0
  P  P13  1  0.770  0.526  0.170  1.0
  O  O14  1  0.700  0.324  0.589  1.0
  O  O15  1  0.804  0.798  0.908  1.0
  O  O16  1  0.300  0.676  0.411  1.0
  O  O17  1  0.196  0.202  0.092  1.0
  O  O18  1  0.595  0.164  0.993  1.0
  O  O19  1  0.899  0.663  0.513  1.0
  O  O20  1  0.405  0.836  0.007  1.0
  O  O21  1  0.101  0.337  0.487  1.0
  O  O22  1  0.963  0.480  0.794  1.0
  O  O23  1  0.529  0.943  0.704  1.0
  O  O24  1  0.037  0.520  0.206  1.0
  O  O25  1  0.471  0.057  0.296  1.0
  O  O26  1  0.273  0.387  0.941  1.0
  O  O27  1  0.217  0.888  0.553  1.0
  O  O28  1  0.727  0.613  0.059  1.0
  O  O29  1  0.783  0.112  0.447  1.0
  O  O30  1  0.645  0.350  0.156  1.0
  O  O31  1  0.835  0.851  0.344  1.0
  O  O32  1  0.355  0.650  0.844  1.0
  O  O33  1  0.165  0.149  0.656  1.0
  O  O34  1  0.684  0.405  0.395  1.0
  O  O35  1  0.817  0.911  0.098  1.0
  O  O36  1  0.316  0.595  0.605  1.0
  O  O37  1  0.183  0.089  0.902  1.0
  O  O38  1  0.918  0.122  0.262  1.0
  O  O39  1  0.591  0.614  0.243  1.0
  O  O40  1  0.082  0.878  0.738  1.0
  O  O41  1  0.409  0.386  0.757  1.0
[/CIF]
.
The compound described by CaCu2(P2O7)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(11), one O(13), one O(14), one O(2), one O(4), one O(5), one O(6), and one O(9) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(10), one O(11), one O(14), and one O(4) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(12), one O(13), one O(2), one O(3), and one O(9) atom to form distorted CuO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra and corners with three equivalent Cu(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(12), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(4)O4 tetrahedra and corners with three equivalent Cu(2)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(10), one O(13), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(14), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Cu(1)O5 trigonal bipyramid, and  a cornercorner with one Cu(2)O5 trigonal bipyramid. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(1), one Cu(2), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Cu(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Cu(1), and one P(4) atom. is represented by the CIF card [CIF]
data_CaCu2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.419
_cell_length_b   7.992
_cell_length_c   12.877
_cell_angle_alpha   90.192
_cell_angle_beta   93.555
_cell_angle_gamma   90.214
_symmetry_Int_Tables_number   1
_cell_volume   556.555
_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
  Ca  Ca0  1  0.705  0.684  0.731  1.0
  Ca  Ca1  1  0.295  0.316  0.269  1.0
  Cu  Cu2  1  0.274  0.359  0.619  1.0
  Cu  Cu3  1  0.234  0.860  0.879  1.0
  Cu  Cu4  1  0.726  0.641  0.381  1.0
  Cu  Cu5  1  0.766  0.140  0.121  1.0
  P  P6  1  0.815  0.303  0.487  1.0
  P  P7  1  0.690  0.801  0.012  1.0
  P  P8  1  0.185  0.697  0.513  1.0
  P  P9  1  0.310  0.199  0.988  1.0
  P  P10  1  0.265  0.970  0.667  1.0
  P  P11  1  0.230  0.474  0.830  1.0
  P  P12  1  0.735  0.030  0.333  1.0
  P  P13  1  0.770  0.526  0.170  1.0
  O  O14  1  0.700  0.324  0.589  1.0
  O  O15  1  0.804  0.798  0.908  1.0
  O  O16  1  0.300  0.676  0.411  1.0
  O  O17  1  0.196  0.202  0.092  1.0
  O  O18  1  0.595  0.164  0.993  1.0
  O  O19  1  0.899  0.663  0.513  1.0
  O  O20  1  0.405  0.836  0.007  1.0
  O  O21  1  0.101  0.337  0.487  1.0
  O  O22  1  0.963  0.480  0.794  1.0
  O  O23  1  0.529  0.943  0.704  1.0
  O  O24  1  0.037  0.520  0.206  1.0
  O  O25  1  0.471  0.057  0.296  1.0
  O  O26  1  0.273  0.387  0.941  1.0
  O  O27  1  0.217  0.888  0.553  1.0
  O  O28  1  0.727  0.613  0.059  1.0
  O  O29  1  0.783  0.112  0.447  1.0
  O  O30  1  0.645  0.350  0.156  1.0
  O  O31  1  0.835  0.851  0.344  1.0
  O  O32  1  0.355  0.650  0.844  1.0
  O  O33  1  0.165  0.149  0.656  1.0
  O  O34  1  0.684  0.405  0.395  1.0
  O  O35  1  0.817  0.911  0.098  1.0
  O  O36  1  0.316  0.595  0.605  1.0
  O  O37  1  0.183  0.089  0.902  1.0
  O  O38  1  0.918  0.122  0.262  1.0
  O  O39  1  0.591  0.614  0.243  1.0
  O  O40  1  0.082  0.878  0.738  1.0
  O  O41  1  0.409  0.386  0.757  1.0
[/CIF]
.