The material described by NiP2O7 crystallizes in the monoclinic C2 space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) 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 21-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) 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 distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the CIF file [CIF]
data_NiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.295
_cell_length_b   5.295
_cell_length_c   4.619
_cell_angle_alpha   82.026
_cell_angle_beta   97.974
_cell_angle_gamma   78.902
_symmetry_Int_Tables_number   1
_cell_volume   124.009
_cell_formula_units_Z   1
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  0.116  0.116  0.000  1.0
  P  P1  1  0.261  0.665  0.587  1.0
  P  P2  1  0.665  0.261  0.413  1.0
  O  O3  1  0.810  0.081  0.699  1.0
  O  O4  1  0.138  0.456  0.739  1.0
  O  O5  1  0.849  0.337  0.203  1.0
  O  O6  1  0.337  0.849  0.797  1.0
  O  O7  1  0.532  0.532  0.500  1.0
  O  O8  1  0.081  0.810  0.301  1.0
  O  O9  1  0.456  0.138  0.261  1.0
[/CIF]
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The material described by NiP2O7 crystallizes in the monoclinic C2 space group. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) 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 21-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) 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 distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. is represented by the CIF file [CIF]
data_NiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.295
_cell_length_b   5.295
_cell_length_c   4.619
_cell_angle_alpha   82.026
_cell_angle_beta   97.974
_cell_angle_gamma   78.902
_symmetry_Int_Tables_number   1
_cell_volume   124.009
_cell_formula_units_Z   1
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  0.116  0.116  0.000  1.0
  P  P1  1  0.261  0.665  0.587  1.0
  P  P2  1  0.665  0.261  0.413  1.0
  O  O3  1  0.810  0.081  0.699  1.0
  O  O4  1  0.138  0.456  0.739  1.0
  O  O5  1  0.849  0.337  0.203  1.0
  O  O6  1  0.337  0.849  0.797  1.0
  O  O7  1  0.532  0.532  0.500  1.0
  O  O8  1  0.081  0.810  0.301  1.0
  O  O9  1  0.456  0.138  0.261  1.0
[/CIF]
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