The material structure described by NiP2O7 crystallizes in the monoclinic P2_1/c space group. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-54°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-43°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 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 linear geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(1) atom. is represented by the CIF card [CIF]
data_NiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.402
_cell_length_b   7.334
_cell_length_c   9.287
_cell_angle_alpha   64.728
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   517.534
_cell_formula_units_Z   4
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  0.583  0.770  0.109  1.0
  Ni  Ni1  1  0.083  0.230  0.391  1.0
  Ni  Ni2  1  0.417  0.230  0.891  1.0
  Ni  Ni3  1  0.917  0.770  0.609  1.0
  P  P4  1  0.782  0.067  0.251  1.0
  P  P5  1  0.764  0.458  0.967  1.0
  P  P6  1  0.718  0.067  0.751  1.0
  P  P7  1  0.236  0.542  0.033  1.0
  P  P8  1  0.282  0.933  0.249  1.0
  P  P9  1  0.736  0.458  0.467  1.0
  P  P10  1  0.264  0.542  0.533  1.0
  P  P11  1  0.218  0.933  0.749  1.0
  O  O12  1  0.610  0.532  0.335  1.0
  O  O13  1  0.248  0.094  0.308  1.0
  O  O14  1  0.850  0.264  0.105  1.0
  O  O15  1  0.390  0.468  0.665  1.0
  O  O16  1  0.748  0.906  0.192  1.0
  O  O17  1  0.769  0.608  0.537  1.0
  O  O18  1  0.391  0.608  0.082  1.0
  O  O19  1  0.110  0.468  0.165  1.0
  O  O20  1  0.350  0.736  0.395  1.0
  O  O21  1  0.380  0.894  0.688  1.0
  O  O22  1  0.231  0.392  0.463  1.0
  O  O23  1  0.414  0.981  0.123  1.0
  O  O24  1  0.109  0.608  0.582  1.0
  O  O25  1  0.620  0.106  0.312  1.0
  O  O26  1  0.150  0.736  0.895  1.0
  O  O27  1  0.609  0.392  0.918  1.0
  O  O28  1  0.269  0.392  0.963  1.0
  O  O29  1  0.586  0.019  0.877  1.0
  O  O30  1  0.914  0.019  0.377  1.0
  O  O31  1  0.891  0.392  0.418  1.0
  O  O32  1  0.752  0.906  0.692  1.0
  O  O33  1  0.890  0.532  0.835  1.0
  O  O34  1  0.086  0.981  0.623  1.0
  O  O35  1  0.252  0.094  0.808  1.0
  O  O36  1  0.650  0.264  0.605  1.0
  O  O37  1  0.880  0.106  0.812  1.0
  O  O38  1  0.731  0.608  0.037  1.0
  O  O39  1  0.120  0.894  0.188  1.0
[/CIF]
.
The material structure described by NiP2O7 crystallizes in the monoclinic P2_1/c space group. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-54°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-43°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 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 linear geometry to one Ni(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(1) atom. is represented by the CIF card [CIF]
data_NiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.402
_cell_length_b   7.334
_cell_length_c   9.287
_cell_angle_alpha   64.728
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   517.534
_cell_formula_units_Z   4
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  0.583  0.770  0.109  1.0
  Ni  Ni1  1  0.083  0.230  0.391  1.0
  Ni  Ni2  1  0.417  0.230  0.891  1.0
  Ni  Ni3  1  0.917  0.770  0.609  1.0
  P  P4  1  0.782  0.067  0.251  1.0
  P  P5  1  0.764  0.458  0.967  1.0
  P  P6  1  0.718  0.067  0.751  1.0
  P  P7  1  0.236  0.542  0.033  1.0
  P  P8  1  0.282  0.933  0.249  1.0
  P  P9  1  0.736  0.458  0.467  1.0
  P  P10  1  0.264  0.542  0.533  1.0
  P  P11  1  0.218  0.933  0.749  1.0
  O  O12  1  0.610  0.532  0.335  1.0
  O  O13  1  0.248  0.094  0.308  1.0
  O  O14  1  0.850  0.264  0.105  1.0
  O  O15  1  0.390  0.468  0.665  1.0
  O  O16  1  0.748  0.906  0.192  1.0
  O  O17  1  0.769  0.608  0.537  1.0
  O  O18  1  0.391  0.608  0.082  1.0
  O  O19  1  0.110  0.468  0.165  1.0
  O  O20  1  0.350  0.736  0.395  1.0
  O  O21  1  0.380  0.894  0.688  1.0
  O  O22  1  0.231  0.392  0.463  1.0
  O  O23  1  0.414  0.981  0.123  1.0
  O  O24  1  0.109  0.608  0.582  1.0
  O  O25  1  0.620  0.106  0.312  1.0
  O  O26  1  0.150  0.736  0.895  1.0
  O  O27  1  0.609  0.392  0.918  1.0
  O  O28  1  0.269  0.392  0.963  1.0
  O  O29  1  0.586  0.019  0.877  1.0
  O  O30  1  0.914  0.019  0.377  1.0
  O  O31  1  0.891  0.392  0.418  1.0
  O  O32  1  0.752  0.906  0.692  1.0
  O  O33  1  0.890  0.532  0.835  1.0
  O  O34  1  0.086  0.981  0.623  1.0
  O  O35  1  0.252  0.094  0.808  1.0
  O  O36  1  0.650  0.264  0.605  1.0
  O  O37  1  0.880  0.106  0.812  1.0
  O  O38  1  0.731  0.608  0.037  1.0
  O  O39  1  0.120  0.894  0.188  1.0
[/CIF]
.