The structure described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with six equivalent Ni(3)O2F4 octahedra, and edges with two equivalent Ni(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Ni site, Ni(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with six equivalent Ni(4)OF5 octahedra, and edges with two equivalent Ni(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(1) atoms to form NiO2F4 octahedra that share corners with three equivalent Ni(1)F6 octahedra, corners with five equivalent Ni(4)OF5 octahedra,  an edgeedge with one Ni(2)F6 octahedra, and  an edgeedge with one Ni(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth Ni site, Ni(4) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form NiOF5 octahedra that share corners with three equivalent Ni(2)F6 octahedra, corners with five equivalent Ni(3)O2F4 octahedra,  an edgeedge with one Ni(1)F6 octahedra, and  an edgeedge with one Ni(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. O(1) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(4) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.624
_cell_length_b   5.624
_cell_length_c   7.279
_cell_angle_alpha   72.765
_cell_angle_beta   72.765
_cell_angle_gamma   73.004
_symmetry_Int_Tables_number   1
_cell_volume   204.702
_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  0.500  0.500  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.159  0.159  0.837  1.0
  Ni  Ni3  1  0.163  0.163  0.328  1.0
  Ni  Ni4  1  0.837  0.837  0.672  1.0
  Ni  Ni5  1  0.841  0.841  0.163  1.0
  O  O6  1  0.067  0.067  0.131  1.0
  O  O7  1  0.933  0.933  0.869  1.0
  F  F8  1  0.469  0.861  0.833  1.0
  F  F9  1  0.802  0.198  0.500  1.0
  F  F10  1  0.735  0.735  0.465  1.0
  F  F11  1  0.395  0.395  0.798  1.0
  F  F12  1  0.605  0.605  0.202  1.0
  F  F13  1  0.265  0.265  0.535  1.0
  F  F14  1  0.531  0.139  0.167  1.0
  F  F15  1  0.198  0.802  0.500  1.0
  F  F16  1  0.861  0.469  0.833  1.0
  F  F17  1  0.139  0.531  0.167  1.0
[/CIF]
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The structure described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form NiF6 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with six equivalent Ni(3)O2F4 octahedra, and edges with two equivalent Ni(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Ni site, Ni(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form NiF6 octahedra that share corners with two equivalent Ni(1)F6 octahedra, corners with six equivalent Ni(4)OF5 octahedra, and edges with two equivalent Ni(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Ni site, Ni(3) is bonded to two equivalent O(1), one F(3), one F(4), and two equivalent F(1) atoms to form NiO2F4 octahedra that share corners with three equivalent Ni(1)F6 octahedra, corners with five equivalent Ni(4)OF5 octahedra,  an edgeedge with one Ni(2)F6 octahedra, and  an edgeedge with one Ni(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth Ni site, Ni(4) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(2) atoms to form NiOF5 octahedra that share corners with three equivalent Ni(2)F6 octahedra, corners with five equivalent Ni(3)O2F4 octahedra,  an edgeedge with one Ni(1)F6 octahedra, and  an edgeedge with one Ni(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. O(1) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(4) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.624
_cell_length_b   5.624
_cell_length_c   7.279
_cell_angle_alpha   72.765
_cell_angle_beta   72.765
_cell_angle_gamma   73.004
_symmetry_Int_Tables_number   1
_cell_volume   204.702
_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  0.500  0.500  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.159  0.159  0.837  1.0
  Ni  Ni3  1  0.163  0.163  0.328  1.0
  Ni  Ni4  1  0.837  0.837  0.672  1.0
  Ni  Ni5  1  0.841  0.841  0.163  1.0
  O  O6  1  0.067  0.067  0.131  1.0
  O  O7  1  0.933  0.933  0.869  1.0
  F  F8  1  0.469  0.861  0.833  1.0
  F  F9  1  0.802  0.198  0.500  1.0
  F  F10  1  0.735  0.735  0.465  1.0
  F  F11  1  0.395  0.395  0.798  1.0
  F  F12  1  0.605  0.605  0.202  1.0
  F  F13  1  0.265  0.265  0.535  1.0
  F  F14  1  0.531  0.139  0.167  1.0
  F  F15  1  0.198  0.802  0.500  1.0
  F  F16  1  0.861  0.469  0.833  1.0
  F  F17  1  0.139  0.531  0.167  1.0
[/CIF]
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