The compound described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.702
_cell_length_b   9.296
_cell_length_c   4.711
_cell_angle_alpha   90.002
_cell_angle_beta   90.016
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.957
_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  0.011  0.000  0.012  1.0
  Ni  Ni1  1  0.494  0.163  0.498  1.0
  Ni  Ni2  1  0.494  0.837  0.498  1.0
  Ni  Ni3  1  0.511  0.500  0.487  1.0
  Ni  Ni4  1  0.994  0.663  0.002  1.0
  Ni  Ni5  1  0.994  0.337  0.002  1.0
  O  O6  1  0.804  0.500  0.190  1.0
  O  O7  1  0.304  0.000  0.310  1.0
  F  F8  1  0.703  0.000  0.706  1.0
  F  F9  1  0.203  0.500  0.794  1.0
  F  F10  1  0.803  0.167  0.198  1.0
  F  F11  1  0.802  0.833  0.198  1.0
  F  F12  1  0.302  0.334  0.302  1.0
  F  F13  1  0.302  0.666  0.302  1.0
  F  F14  1  0.695  0.331  0.693  1.0
  F  F15  1  0.695  0.669  0.693  1.0
  F  F16  1  0.195  0.831  0.807  1.0
  F  F17  1  0.195  0.169  0.807  1.0
[/CIF]
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The compound described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second Ni site, Ni(2) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing NiOF5 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.702
_cell_length_b   9.296
_cell_length_c   4.711
_cell_angle_alpha   90.002
_cell_angle_beta   90.016
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.957
_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  0.011  0.000  0.012  1.0
  Ni  Ni1  1  0.494  0.163  0.498  1.0
  Ni  Ni2  1  0.494  0.837  0.498  1.0
  Ni  Ni3  1  0.511  0.500  0.487  1.0
  Ni  Ni4  1  0.994  0.663  0.002  1.0
  Ni  Ni5  1  0.994  0.337  0.002  1.0
  O  O6  1  0.804  0.500  0.190  1.0
  O  O7  1  0.304  0.000  0.310  1.0
  F  F8  1  0.703  0.000  0.706  1.0
  F  F9  1  0.203  0.500  0.794  1.0
  F  F10  1  0.803  0.167  0.198  1.0
  F  F11  1  0.802  0.833  0.198  1.0
  F  F12  1  0.302  0.334  0.302  1.0
  F  F13  1  0.302  0.666  0.302  1.0
  F  F14  1  0.695  0.331  0.693  1.0
  F  F15  1  0.695  0.669  0.693  1.0
  F  F16  1  0.195  0.831  0.807  1.0
  F  F17  1  0.195  0.169  0.807  1.0
[/CIF]
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