The structure described by NiZnP2O7 crystallizes in the triclinic P-1 space group. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Zn(1)O5 trigonal bipyramid,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Zn(1)O5 trigonal bipyramid. Zn(1) is bonded to one O(2), one O(3), one O(7), and two equivalent O(5) atoms to form ZnO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Zn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-59°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-65°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.190
_cell_length_b   6.421
_cell_length_c   6.848
_cell_angle_alpha   68.406
_cell_angle_beta   78.903
_cell_angle_gamma   80.917
_symmetry_Int_Tables_number   1
_cell_volume   247.223
_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
  Ni  Ni0  1  0.656  0.094  0.782  1.0
  Ni  Ni1  1  0.344  0.906  0.219  1.0
  O  O2  1  0.742  0.628  0.450  1.0
  O  O3  1  0.258  0.372  0.550  1.0
  O  O4  1  0.991  0.072  0.731  1.0
  O  O5  1  0.009  0.927  0.269  1.0
  O  O6  1  0.635  0.235  0.394  1.0
  O  O7  1  0.365  0.765  0.606  1.0
  O  O8  1  0.412  0.598  0.188  1.0
  O  O9  1  0.588  0.402  0.812  1.0
  O  O10  1  0.964  0.630  0.114  1.0
  O  O11  1  0.036  0.370  0.886  1.0
  O  O12  1  0.666  0.955  0.114  1.0
  O  O13  1  0.334  0.045  0.886  1.0
  O  O14  1  0.276  0.214  0.263  1.0
  O  O15  1  0.724  0.786  0.737  1.0
  P  P16  1  0.152  0.207  0.772  1.0
  P  P17  1  0.848  0.793  0.228  1.0
  P  P18  1  0.593  0.644  0.670  1.0
  P  P19  1  0.407  0.356  0.330  1.0
  Zn  Zn20  1  0.938  0.281  0.212  1.0
  Zn  Zn21  1  0.061  0.719  0.788  1.0
[/CIF]
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The structure described by NiZnP2O7 crystallizes in the triclinic P-1 space group. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a cornercorner with one Zn(1)O5 trigonal bipyramid,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Zn(1)O5 trigonal bipyramid. Zn(1) is bonded to one O(2), one O(3), one O(7), and two equivalent O(5) atoms to form ZnO5 trigonal bipyramids that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Zn(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-59°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Zn(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-65°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Zn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Zn(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Zn(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZnNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.190
_cell_length_b   6.421
_cell_length_c   6.848
_cell_angle_alpha   68.406
_cell_angle_beta   78.903
_cell_angle_gamma   80.917
_symmetry_Int_Tables_number   1
_cell_volume   247.223
_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
  Ni  Ni0  1  0.656  0.094  0.782  1.0
  Ni  Ni1  1  0.344  0.906  0.219  1.0
  O  O2  1  0.742  0.628  0.450  1.0
  O  O3  1  0.258  0.372  0.550  1.0
  O  O4  1  0.991  0.072  0.731  1.0
  O  O5  1  0.009  0.927  0.269  1.0
  O  O6  1  0.635  0.235  0.394  1.0
  O  O7  1  0.365  0.765  0.606  1.0
  O  O8  1  0.412  0.598  0.188  1.0
  O  O9  1  0.588  0.402  0.812  1.0
  O  O10  1  0.964  0.630  0.114  1.0
  O  O11  1  0.036  0.370  0.886  1.0
  O  O12  1  0.666  0.955  0.114  1.0
  O  O13  1  0.334  0.045  0.886  1.0
  O  O14  1  0.276  0.214  0.263  1.0
  O  O15  1  0.724  0.786  0.737  1.0
  P  P16  1  0.152  0.207  0.772  1.0
  P  P17  1  0.848  0.793  0.228  1.0
  P  P18  1  0.593  0.644  0.670  1.0
  P  P19  1  0.407  0.356  0.330  1.0
  Zn  Zn20  1  0.938  0.281  0.212  1.0
  Zn  Zn21  1  0.061  0.719  0.788  1.0
[/CIF]
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