The material described by NiPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Ni site, Ni(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. 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 two equivalent Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 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 150 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one Ni(2) atom. is represented by the CIF card [CIF]
data_NiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.200
_cell_length_b   5.289
_cell_length_c   7.196
_cell_angle_alpha   106.924
_cell_angle_beta   108.273
_cell_angle_gamma   97.262
_symmetry_Int_Tables_number   1
_cell_volume   174.538
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.318  0.646  0.764  1.0
  P  P3  1  0.682  0.354  0.236  1.0
  O  O4  1  0.892  0.329  0.123  1.0
  O  O5  1  0.386  0.231  0.068  1.0
  O  O6  1  0.740  0.221  0.403  1.0
  O  O7  1  0.695  0.658  0.338  1.0
  O  O8  1  0.614  0.769  0.932  1.0
  O  O9  1  0.260  0.779  0.597  1.0
  O  O10  1  0.305  0.342  0.662  1.0
  O  O11  1  0.108  0.671  0.877  1.0
  F  F12  1  0.123  0.956  0.265  1.0
  F  F13  1  0.877  0.044  0.735  1.0
[/CIF]
.
The material described by NiPO4F crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(2)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. In the second Ni site, Ni(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form NiO4F2 octahedra that share corners with two equivalent Ni(1)O4F2 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. 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 two equivalent Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 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 150 degrees geometry to one Ni(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one P(1) atom. F(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one Ni(2) atom. is represented by the CIF card [CIF]
data_NiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.200
_cell_length_b   5.289
_cell_length_c   7.196
_cell_angle_alpha   106.924
_cell_angle_beta   108.273
_cell_angle_gamma   97.262
_symmetry_Int_Tables_number   1
_cell_volume   174.538
_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  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.318  0.646  0.764  1.0
  P  P3  1  0.682  0.354  0.236  1.0
  O  O4  1  0.892  0.329  0.123  1.0
  O  O5  1  0.386  0.231  0.068  1.0
  O  O6  1  0.740  0.221  0.403  1.0
  O  O7  1  0.695  0.658  0.338  1.0
  O  O8  1  0.614  0.769  0.932  1.0
  O  O9  1  0.260  0.779  0.597  1.0
  O  O10  1  0.305  0.342  0.662  1.0
  O  O11  1  0.108  0.671  0.877  1.0
  F  F12  1  0.123  0.956  0.265  1.0
  F  F13  1  0.877  0.044  0.735  1.0
[/CIF]
.