The crystal structure described by Hf3Ni(OF)6 crystallizes in the triclinic P-1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(3) atoms to form HfO2F4 octahedra that share corners with two equivalent Hf(3)O2F4 octahedra and corners with two equivalent Hf(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-67°. In the second Hf site, Hf(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form corner-sharing HfO4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-64°. In the third Hf site, Hf(3) is bonded to two equivalent O(2), two equivalent F(2), and two equivalent F(3) atoms to form HfO2F4 octahedra that share corners with two equivalent Hf(1)O2F4 octahedra and corners with two equivalent Hf(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Hf(2) and one Ni(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Hf(3), one Ni(1), and one O(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one O(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Hf(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Hf(2) and one Hf(3) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Hf(1) and one Hf(3) atom. is represented by the CIF file [CIF]
data_Hf3Ni(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.128
_cell_length_b   7.717
_cell_length_c   9.524
_cell_angle_alpha   133.500
_cell_angle_beta   74.775
_cell_angle_gamma   125.836
_symmetry_Int_Tables_number   1
_cell_volume   299.147
_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
  Hf  Hf0  1  0.000  0.000  0.500  1.0
  Hf  Hf1  1  0.500  0.500  0.000  1.0
  Hf  Hf2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.704  0.655  0.882  1.0
  O  O5  1  0.296  0.345  0.118  1.0
  O  O6  1  0.945  0.112  0.866  1.0
  O  O7  1  0.055  0.888  0.134  1.0
  O  O8  1  0.155  0.184  0.776  1.0
  O  O9  1  0.845  0.816  0.224  1.0
  F  F10  1  0.673  0.784  0.503  1.0
  F  F11  1  0.327  0.216  0.497  1.0
  F  F12  1  0.358  0.740  0.099  1.0
  F  F13  1  0.642  0.260  0.901  1.0
  F  F14  1  0.006  0.380  0.724  1.0
  F  F15  1  0.994  0.620  0.276  1.0
[/CIF]
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The crystal structure described by Hf3Ni(OF)6 crystallizes in the triclinic P-1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(3) atoms to form HfO2F4 octahedra that share corners with two equivalent Hf(3)O2F4 octahedra and corners with two equivalent Hf(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-67°. In the second Hf site, Hf(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(2) atoms to form corner-sharing HfO4F2 octahedra. The corner-sharing octahedral tilt angles range from 36-64°. In the third Hf site, Hf(3) is bonded to two equivalent O(2), two equivalent F(2), and two equivalent F(3) atoms to form HfO2F4 octahedra that share corners with two equivalent Hf(1)O2F4 octahedra and corners with two equivalent Hf(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Hf(2) and one Ni(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Hf(3), one Ni(1), and one O(3) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Hf(1), one Hf(2), and one O(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Hf(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Hf(2) and one Hf(3) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Hf(1) and one Hf(3) atom. is represented by the CIF file [CIF]
data_Hf3Ni(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.128
_cell_length_b   7.717
_cell_length_c   9.524
_cell_angle_alpha   133.500
_cell_angle_beta   74.775
_cell_angle_gamma   125.836
_symmetry_Int_Tables_number   1
_cell_volume   299.147
_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
  Hf  Hf0  1  0.000  0.000  0.500  1.0
  Hf  Hf1  1  0.500  0.500  0.000  1.0
  Hf  Hf2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.704  0.655  0.882  1.0
  O  O5  1  0.296  0.345  0.118  1.0
  O  O6  1  0.945  0.112  0.866  1.0
  O  O7  1  0.055  0.888  0.134  1.0
  O  O8  1  0.155  0.184  0.776  1.0
  O  O9  1  0.845  0.816  0.224  1.0
  F  F10  1  0.673  0.784  0.503  1.0
  F  F11  1  0.327  0.216  0.497  1.0
  F  F12  1  0.358  0.740  0.099  1.0
  F  F13  1  0.642  0.260  0.901  1.0
  F  F14  1  0.006  0.380  0.724  1.0
  F  F15  1  0.994  0.620  0.276  1.0
[/CIF]
.