The crystal structure described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), one F(2), one F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Ni site, Ni(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. O(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent Ni(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.695
_cell_length_b   5.623
_cell_length_c   7.759
_cell_angle_alpha   86.154
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.384
_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  0.509  0.748  0.992  1.0
  Ni  Ni1  1  0.487  0.412  0.332  1.0
  Ni  Ni2  1  0.509  0.077  0.670  1.0
  Ni  Ni3  1  0.009  0.923  0.330  1.0
  Ni  Ni4  1  0.987  0.588  0.668  1.0
  Ni  Ni5  1  0.009  0.252  0.008  1.0
  O  O6  1  0.195  0.214  0.234  1.0
  O  O7  1  0.695  0.786  0.766  1.0
  F  F8  1  0.197  0.880  0.565  1.0
  F  F9  1  0.195  0.550  0.898  1.0
  F  F10  1  0.306  0.715  0.226  1.0
  F  F11  1  0.300  0.045  0.898  1.0
  F  F12  1  0.302  0.382  0.571  1.0
  F  F13  1  0.697  0.120  0.435  1.0
  F  F14  1  0.695  0.450  0.102  1.0
  F  F15  1  0.806  0.285  0.774  1.0
  F  F16  1  0.802  0.618  0.429  1.0
  F  F17  1  0.800  0.955  0.102  1.0
[/CIF]
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The crystal structure described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(3), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), one F(2), one F(3), and two equivalent F(5) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Ni site, Ni(3) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. O(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent Ni(3) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent Ni(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.695
_cell_length_b   5.623
_cell_length_c   7.759
_cell_angle_alpha   86.154
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.384
_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  0.509  0.748  0.992  1.0
  Ni  Ni1  1  0.487  0.412  0.332  1.0
  Ni  Ni2  1  0.509  0.077  0.670  1.0
  Ni  Ni3  1  0.009  0.923  0.330  1.0
  Ni  Ni4  1  0.987  0.588  0.668  1.0
  Ni  Ni5  1  0.009  0.252  0.008  1.0
  O  O6  1  0.195  0.214  0.234  1.0
  O  O7  1  0.695  0.786  0.766  1.0
  F  F8  1  0.197  0.880  0.565  1.0
  F  F9  1  0.195  0.550  0.898  1.0
  F  F10  1  0.306  0.715  0.226  1.0
  F  F11  1  0.300  0.045  0.898  1.0
  F  F12  1  0.302  0.382  0.571  1.0
  F  F13  1  0.697  0.120  0.435  1.0
  F  F14  1  0.695  0.450  0.102  1.0
  F  F15  1  0.806  0.285  0.774  1.0
  F  F16  1  0.802  0.618  0.429  1.0
  F  F17  1  0.800  0.955  0.102  1.0
[/CIF]
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