The material structure described by Cu3(P2O7)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O5 trigonal bipyramids, and edges with two equivalent P(3)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(10), one O(13), one O(2), one O(7), and one O(8) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-69°. In the third Cu site, Cu(3) is bonded to one O(1), one O(12), one O(13), one O(9), and two equivalent O(11) atoms to form distorted CuO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  an edgeedge with one Cu(3)O6 octahedra, and  an edgeedge with one Cu(4)O6 octahedra. In the fourth Cu site, Cu(4) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(9) atoms to form CuO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Cu(3)O6 octahedra. 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(5) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(4)O6 octahedra, corners with three equivalent Cu(3)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the second P site, P(2) is bonded to one O(13), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 53-71°. In the third P site, P(3) is bonded to one O(14), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Cu(2)O5 trigonal bipyramid, and  an edgeedge with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-57°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cu(3) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cu(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cu(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one P(3) and one P(4) atom. is represented by the CIF card [CIF]
data_Cu3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.173
_cell_length_b   8.458
_cell_length_c   9.982
_cell_angle_alpha   104.608
_cell_angle_beta   92.307
_cell_angle_gamma   92.333
_symmetry_Int_Tables_number   1
_cell_volume   503.223
_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  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.305  0.888  0.628  1.0
  Cu  Cu2  1  0.349  0.881  0.057  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.651  0.119  0.943  1.0
  Cu  Cu5  1  0.695  0.112  0.372  1.0
  P  P6  1  0.157  0.206  0.014  1.0
  P  P7  1  0.181  0.187  0.316  1.0
  P  P8  1  0.268  0.535  0.726  1.0
  P  P9  1  0.474  0.761  0.320  1.0
  P  P10  1  0.526  0.239  0.680  1.0
  P  P11  1  0.732  0.465  0.274  1.0
  P  P12  1  0.819  0.813  0.684  1.0
  P  P13  1  0.843  0.794  0.986  1.0
  O  O14  1  0.046  0.861  0.077  1.0
  O  O15  1  0.006  0.079  0.355  1.0
  O  O16  1  0.051  0.438  0.691  1.0
  O  O17  1  0.095  0.213  0.168  1.0
  O  O18  1  0.238  0.373  0.005  1.0
  O  O19  1  0.218  0.357  0.415  1.0
  O  O20  1  0.255  0.654  0.630  1.0
  O  O21  1  0.293  0.809  0.418  1.0
  O  O22  1  0.339  0.619  0.877  1.0
  O  O23  1  0.324  0.122  0.645  1.0
  O  O24  1  0.339  0.075  0.975  1.0
  O  O25  1  0.395  0.723  0.163  1.0
  O  O26  1  0.398  0.104  0.286  1.0
  O  O27  1  0.460  0.416  0.669  1.0
  O  O28  1  0.540  0.584  0.331  1.0
  O  O29  1  0.602  0.896  0.714  1.0
  O  O30  1  0.605  0.277  0.837  1.0
  O  O31  1  0.661  0.925  0.025  1.0
  O  O32  1  0.676  0.878  0.355  1.0
  O  O33  1  0.661  0.381  0.123  1.0
  O  O34  1  0.707  0.191  0.582  1.0
  O  O35  1  0.745  0.346  0.370  1.0
  O  O36  1  0.782  0.643  0.585  1.0
  O  O37  1  0.762  0.627  0.995  1.0
  O  O38  1  0.905  0.787  0.832  1.0
  O  O39  1  0.949  0.562  0.309  1.0
  O  O40  1  0.994  0.921  0.645  1.0
  O  O41  1  0.954  0.139  0.923  1.0
[/CIF]
.
The material structure described by Cu3(P2O7)2 crystallizes in the triclinic P-1 space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form CuO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Cu(2)O5 trigonal bipyramids, and edges with two equivalent P(3)O4 tetrahedra. In the second Cu site, Cu(2) is bonded to one O(10), one O(13), one O(2), one O(7), and one O(8) atom to form CuO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-69°. In the third Cu site, Cu(3) is bonded to one O(1), one O(12), one O(13), one O(9), and two equivalent O(11) atoms to form distorted CuO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  a cornercorner with one Cu(2)O5 trigonal bipyramid,  an edgeedge with one Cu(3)O6 octahedra, and  an edgeedge with one Cu(4)O6 octahedra. In the fourth Cu site, Cu(4) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(9) atoms to form CuO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Cu(3)O6 octahedra. 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(5) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(4)O6 octahedra, corners with three equivalent Cu(3)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the second P site, P(2) is bonded to one O(13), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra,  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 53-71°. In the third P site, P(3) is bonded to one O(14), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Cu(2)O5 trigonal bipyramid, and  an edgeedge with one Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(14), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cu(3)O6 octahedra,  a cornercorner with one Cu(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent Cu(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-57°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cu(3) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cu(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cu(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to two equivalent Cu(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one P(3) and one P(4) atom. is represented by the CIF card [CIF]
data_Cu3(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.173
_cell_length_b   8.458
_cell_length_c   9.982
_cell_angle_alpha   104.608
_cell_angle_beta   92.307
_cell_angle_gamma   92.333
_symmetry_Int_Tables_number   1
_cell_volume   503.223
_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  0.000  0.500  0.500  1.0
  Cu  Cu1  1  0.305  0.888  0.628  1.0
  Cu  Cu2  1  0.349  0.881  0.057  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  Cu  Cu4  1  0.651  0.119  0.943  1.0
  Cu  Cu5  1  0.695  0.112  0.372  1.0
  P  P6  1  0.157  0.206  0.014  1.0
  P  P7  1  0.181  0.187  0.316  1.0
  P  P8  1  0.268  0.535  0.726  1.0
  P  P9  1  0.474  0.761  0.320  1.0
  P  P10  1  0.526  0.239  0.680  1.0
  P  P11  1  0.732  0.465  0.274  1.0
  P  P12  1  0.819  0.813  0.684  1.0
  P  P13  1  0.843  0.794  0.986  1.0
  O  O14  1  0.046  0.861  0.077  1.0
  O  O15  1  0.006  0.079  0.355  1.0
  O  O16  1  0.051  0.438  0.691  1.0
  O  O17  1  0.095  0.213  0.168  1.0
  O  O18  1  0.238  0.373  0.005  1.0
  O  O19  1  0.218  0.357  0.415  1.0
  O  O20  1  0.255  0.654  0.630  1.0
  O  O21  1  0.293  0.809  0.418  1.0
  O  O22  1  0.339  0.619  0.877  1.0
  O  O23  1  0.324  0.122  0.645  1.0
  O  O24  1  0.339  0.075  0.975  1.0
  O  O25  1  0.395  0.723  0.163  1.0
  O  O26  1  0.398  0.104  0.286  1.0
  O  O27  1  0.460  0.416  0.669  1.0
  O  O28  1  0.540  0.584  0.331  1.0
  O  O29  1  0.602  0.896  0.714  1.0
  O  O30  1  0.605  0.277  0.837  1.0
  O  O31  1  0.661  0.925  0.025  1.0
  O  O32  1  0.676  0.878  0.355  1.0
  O  O33  1  0.661  0.381  0.123  1.0
  O  O34  1  0.707  0.191  0.582  1.0
  O  O35  1  0.745  0.346  0.370  1.0
  O  O36  1  0.782  0.643  0.585  1.0
  O  O37  1  0.762  0.627  0.995  1.0
  O  O38  1  0.905  0.787  0.832  1.0
  O  O39  1  0.949  0.562  0.309  1.0
  O  O40  1  0.994  0.921  0.645  1.0
  O  O41  1  0.954  0.139  0.923  1.0
[/CIF]
.