The crystal structure described by CuZnP2O7 crystallizes in the triclinic P-1 space group. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted CuO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Zn(1)O6 octahedra. Zn(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(4) atoms to form distorted ZnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra, and edges with two equivalent Cu(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with three equivalent Cu(1)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Zn(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-54°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(1), one Zn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(2) atom. is represented by the CIF file [CIF]
data_ZnCuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   6.346
_cell_length_c   7.499
_cell_angle_alpha   96.200
_cell_angle_beta   90.248
_cell_angle_gamma   109.497
_symmetry_Int_Tables_number   1
_cell_volume   249.726
_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
  Zn  Zn0  1  0.674  0.676  0.356  1.0
  Zn  Zn1  1  0.326  0.324  0.644  1.0
  Cu  Cu2  1  0.728  0.140  0.818  1.0
  Cu  Cu3  1  0.272  0.860  0.182  1.0
  P  P4  1  0.828  0.671  0.891  1.0
  P  P5  1  0.172  0.329  0.109  1.0
  P  P6  1  0.780  0.216  0.388  1.0
  P  P7  1  0.220  0.784  0.612  1.0
  O  O8  1  0.920  0.721  0.091  1.0
  O  O9  1  0.080  0.279  0.909  1.0
  O  O10  1  0.716  0.836  0.826  1.0
  O  O11  1  0.284  0.164  0.174  1.0
  O  O12  1  0.644  0.426  0.845  1.0
  O  O13  1  0.356  0.574  0.155  1.0
  O  O14  1  0.374  0.630  0.557  1.0
  O  O15  1  0.626  0.370  0.443  1.0
  O  O16  1  0.962  0.210  0.537  1.0
  O  O17  1  0.038  0.790  0.463  1.0
  O  O18  1  0.921  0.320  0.216  1.0
  O  O19  1  0.390  0.029  0.683  1.0
  O  O20  1  0.610  0.971  0.317  1.0
  O  O21  1  0.079  0.680  0.784  1.0
[/CIF]
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The crystal structure described by CuZnP2O7 crystallizes in the triclinic P-1 space group. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted CuO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Zn(1)O6 octahedra. Zn(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(4) atoms to form distorted ZnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra, and edges with two equivalent Cu(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with three equivalent Cu(1)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent Zn(1)O6 octahedra, corners with two equivalent Cu(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-54°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cu(1), one Zn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(2) atom. is represented by the CIF file [CIF]
data_ZnCuP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.605
_cell_length_b   6.346
_cell_length_c   7.499
_cell_angle_alpha   96.200
_cell_angle_beta   90.248
_cell_angle_gamma   109.497
_symmetry_Int_Tables_number   1
_cell_volume   249.726
_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
  Zn  Zn0  1  0.674  0.676  0.356  1.0
  Zn  Zn1  1  0.326  0.324  0.644  1.0
  Cu  Cu2  1  0.728  0.140  0.818  1.0
  Cu  Cu3  1  0.272  0.860  0.182  1.0
  P  P4  1  0.828  0.671  0.891  1.0
  P  P5  1  0.172  0.329  0.109  1.0
  P  P6  1  0.780  0.216  0.388  1.0
  P  P7  1  0.220  0.784  0.612  1.0
  O  O8  1  0.920  0.721  0.091  1.0
  O  O9  1  0.080  0.279  0.909  1.0
  O  O10  1  0.716  0.836  0.826  1.0
  O  O11  1  0.284  0.164  0.174  1.0
  O  O12  1  0.644  0.426  0.845  1.0
  O  O13  1  0.356  0.574  0.155  1.0
  O  O14  1  0.374  0.630  0.557  1.0
  O  O15  1  0.626  0.370  0.443  1.0
  O  O16  1  0.962  0.210  0.537  1.0
  O  O17  1  0.038  0.790  0.463  1.0
  O  O18  1  0.921  0.320  0.216  1.0
  O  O19  1  0.390  0.029  0.683  1.0
  O  O20  1  0.610  0.971  0.317  1.0
  O  O21  1  0.079  0.680  0.784  1.0
[/CIF]
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