The material structure described by CuZn3P2O9 crystallizes in the monoclinic C2/m space group. Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Zn(1)O5 trigonal bipyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form distorted ZnO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Zn(1)O5 trigonal bipyramid,  an edgeedge with one Cu(1)O6 octahedra, and  an edgeedge with one Zn(1)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with six equivalent Zn(1)O5 trigonal bipyramids, and  an edgeedge with one Zn(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra,  a cornercorner with one Zn(2)O4 tetrahedra, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-54°. In the second P site, P(2) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one Zn(2)O4 tetrahedra, and corners with six equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(2) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Cu(1), one Zn(1), and one P(2) atom. In the fourth O site, O(7) is bonded to one Zn(2), two equivalent Zn(1), and one P(2) atom to form corner-sharing OZn3P tetrahedra. In the fifth O site, O(1) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form OZn4 tetrahedra that share corners with four equivalent O(7)Zn3P tetrahedra and  an edgeedge with one O(1)Zn4 tetrahedra. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Zn3CuP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.409
_cell_length_b   6.409
_cell_length_c   9.910
_cell_angle_alpha   67.423
_cell_angle_beta   67.423
_cell_angle_gamma   78.637
_symmetry_Int_Tables_number   1
_cell_volume   346.465
_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  0.705  0.313  0.168  1.0
  Zn  Zn1  1  0.313  0.705  0.168  1.0
  Zn  Zn2  1  0.295  0.687  0.832  1.0
  Zn  Zn3  1  0.687  0.295  0.832  1.0
  Zn  Zn4  1  0.844  0.844  0.112  1.0
  Zn  Zn5  1  0.156  0.156  0.888  1.0
  Cu  Cu6  1  0.809  0.191  0.500  1.0
  Cu  Cu7  1  0.191  0.809  0.500  1.0
  P  P8  1  0.297  0.297  0.501  1.0
  P  P9  1  0.703  0.703  0.499  1.0
  P  P10  1  0.239  0.239  0.143  1.0
  P  P11  1  0.761  0.761  0.857  1.0
  O  O12  1  0.822  0.178  0.000  1.0
  O  O13  1  0.178  0.822  0.000  1.0
  O  O14  1  0.263  0.263  0.668  1.0
  O  O15  1  0.737  0.737  0.332  1.0
  O  O16  1  0.241  0.553  0.416  1.0
  O  O17  1  0.553  0.241  0.416  1.0
  O  O18  1  0.759  0.447  0.584  1.0
  O  O19  1  0.447  0.759  0.584  1.0
  O  O20  1  0.143  0.143  0.491  1.0
  O  O21  1  0.857  0.857  0.509  1.0
  O  O22  1  0.379  0.379  0.170  1.0
  O  O23  1  0.621  0.621  0.830  1.0
  O  O24  1  0.987  0.303  0.211  1.0
  O  O25  1  0.303  0.987  0.211  1.0
  O  O26  1  0.013  0.697  0.789  1.0
  O  O27  1  0.697  0.013  0.789  1.0
  O  O28  1  0.312  0.312  0.958  1.0
  O  O29  1  0.688  0.688  0.042  1.0
[/CIF]
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The material structure described by CuZn3P2O9 crystallizes in the monoclinic C2/m space group. Cu(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted CuO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Zn(1)O5 trigonal bipyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(7) atom to form distorted ZnO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Zn(2)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Zn(1)O5 trigonal bipyramid,  an edgeedge with one Cu(1)O6 octahedra, and  an edgeedge with one Zn(1)O5 trigonal bipyramid. In the second Zn site, Zn(2) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form ZnO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with six equivalent Zn(1)O5 trigonal bipyramids, and  an edgeedge with one Zn(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra,  a cornercorner with one Zn(2)O4 tetrahedra, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-54°. In the second P site, P(2) is bonded to one O(5), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one Zn(2)O4 tetrahedra, and corners with six equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one P(1) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(2) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Cu(1), one Zn(1), and one P(2) atom. In the fourth O site, O(7) is bonded to one Zn(2), two equivalent Zn(1), and one P(2) atom to form corner-sharing OZn3P tetrahedra. In the fifth O site, O(1) is bonded to two equivalent Zn(1) and two equivalent Zn(2) atoms to form OZn4 tetrahedra that share corners with four equivalent O(7)Zn3P tetrahedra and  an edgeedge with one O(1)Zn4 tetrahedra. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Zn(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Zn3CuP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.409
_cell_length_b   6.409
_cell_length_c   9.910
_cell_angle_alpha   67.423
_cell_angle_beta   67.423
_cell_angle_gamma   78.637
_symmetry_Int_Tables_number   1
_cell_volume   346.465
_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  0.705  0.313  0.168  1.0
  Zn  Zn1  1  0.313  0.705  0.168  1.0
  Zn  Zn2  1  0.295  0.687  0.832  1.0
  Zn  Zn3  1  0.687  0.295  0.832  1.0
  Zn  Zn4  1  0.844  0.844  0.112  1.0
  Zn  Zn5  1  0.156  0.156  0.888  1.0
  Cu  Cu6  1  0.809  0.191  0.500  1.0
  Cu  Cu7  1  0.191  0.809  0.500  1.0
  P  P8  1  0.297  0.297  0.501  1.0
  P  P9  1  0.703  0.703  0.499  1.0
  P  P10  1  0.239  0.239  0.143  1.0
  P  P11  1  0.761  0.761  0.857  1.0
  O  O12  1  0.822  0.178  0.000  1.0
  O  O13  1  0.178  0.822  0.000  1.0
  O  O14  1  0.263  0.263  0.668  1.0
  O  O15  1  0.737  0.737  0.332  1.0
  O  O16  1  0.241  0.553  0.416  1.0
  O  O17  1  0.553  0.241  0.416  1.0
  O  O18  1  0.759  0.447  0.584  1.0
  O  O19  1  0.447  0.759  0.584  1.0
  O  O20  1  0.143  0.143  0.491  1.0
  O  O21  1  0.857  0.857  0.509  1.0
  O  O22  1  0.379  0.379  0.170  1.0
  O  O23  1  0.621  0.621  0.830  1.0
  O  O24  1  0.987  0.303  0.211  1.0
  O  O25  1  0.303  0.987  0.211  1.0
  O  O26  1  0.013  0.697  0.789  1.0
  O  O27  1  0.697  0.013  0.789  1.0
  O  O28  1  0.312  0.312  0.958  1.0
  O  O29  1  0.688  0.688  0.042  1.0
[/CIF]
.