The crystal structure described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one F(2), one F(3), one F(6), one F(7), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Ni(4)OF5 octahedra, corners with two equivalent Ni(5)OF5 octahedra, corners with four equivalent Ni(6)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 48-53°. In the second Ni site, Ni(2) is bonded to one F(1), one F(10), one F(3), one F(4), one F(5), and one F(7) atom to form NiF6 octahedra that share corners with two equivalent Ni(5)OF5 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(4)OF5 octahedra,  an edgeedge with one Ni(3)O2F4 octahedra, and  an edgeedge with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(8) atom to form NiO2F4 octahedra that share corners with two equivalent Ni(4)OF5 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(5)OF5 octahedra,  an edgeedge with one Ni(2)F6 octahedra, and  an edgeedge with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Ni site, Ni(4) is bonded to one O(1), one F(1), one F(10), one F(3), one F(5), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Ni(3)O2F4 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(2)F6 octahedra,  an edgeedge with one Ni(5)OF5 octahedra, and  an edgeedge with one Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fifth Ni site, Ni(5) is bonded to one O(1), one F(10), one F(2), one F(4), one F(6), and one F(8) atom to form NiOF5 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(3)O2F4 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, and  an edgeedge with one Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the sixth Ni site, Ni(6) is bonded to one O(2), one F(1), one F(2), one F(7), one F(8), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(3)O2F4 octahedra, corners with four equivalent Ni(1)OF5 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, and  an edgeedge with one Ni(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(3), one Ni(4), and one Ni(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(2), one Ni(4), and one Ni(6) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(1), one Ni(5), and one Ni(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ni(3), one Ni(5), and one Ni(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Ni(1), one Ni(4), and one Ni(6) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(4), and one Ni(5) atom. is represented by the CIF card [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.690
_cell_length_b   5.623
_cell_length_c   7.762
_cell_angle_alpha   93.754
_cell_angle_beta   90.005
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   204.246
_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  0.497  0.492  0.000  1.0
  Ni  Ni1  1  0.504  0.835  0.331  1.0
  Ni  Ni2  1  0.482  0.172  0.670  1.0
  Ni  Ni3  1  0.006  0.331  0.340  1.0
  Ni  Ni4  1  0.006  0.661  0.665  1.0
  Ni  Ni5  1  0.009  0.006  0.995  1.0
  O  O6  1  0.195  0.370  0.567  1.0
  O  O7  1  0.303  0.204  0.898  1.0
  F  F8  1  0.196  0.034  0.233  1.0
  F  F9  1  0.198  0.702  0.899  1.0
  F  F10  1  0.303  0.536  0.232  1.0
  F  F11  1  0.303  0.869  0.564  1.0
  F  F12  1  0.693  0.133  0.438  1.0
  F  F13  1  0.699  0.464  0.768  1.0
  F  F14  1  0.698  0.798  0.096  1.0
  F  F15  1  0.802  0.964  0.764  1.0
  F  F16  1  0.806  0.298  0.106  1.0
  F  F17  1  0.801  0.631  0.433  1.0
[/CIF]
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The crystal structure described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one F(2), one F(3), one F(6), one F(7), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Ni(4)OF5 octahedra, corners with two equivalent Ni(5)OF5 octahedra, corners with four equivalent Ni(6)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 48-53°. In the second Ni site, Ni(2) is bonded to one F(1), one F(10), one F(3), one F(4), one F(5), and one F(7) atom to form NiF6 octahedra that share corners with two equivalent Ni(5)OF5 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(4)OF5 octahedra,  an edgeedge with one Ni(3)O2F4 octahedra, and  an edgeedge with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(8) atom to form NiO2F4 octahedra that share corners with two equivalent Ni(4)OF5 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(5)OF5 octahedra,  an edgeedge with one Ni(2)F6 octahedra, and  an edgeedge with one Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the fourth Ni site, Ni(4) is bonded to one O(1), one F(1), one F(10), one F(3), one F(5), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Ni(3)O2F4 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(2)F6 octahedra,  an edgeedge with one Ni(5)OF5 octahedra, and  an edgeedge with one Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fifth Ni site, Ni(5) is bonded to one O(1), one F(10), one F(2), one F(4), one F(6), and one F(8) atom to form NiOF5 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(3)O2F4 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, and  an edgeedge with one Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the sixth Ni site, Ni(6) is bonded to one O(2), one F(1), one F(2), one F(7), one F(8), and one F(9) atom to form NiOF5 octahedra that share corners with two equivalent Ni(2)F6 octahedra, corners with two equivalent Ni(3)O2F4 octahedra, corners with four equivalent Ni(1)OF5 octahedra,  an edgeedge with one Ni(4)OF5 octahedra, and  an edgeedge with one Ni(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(3), one Ni(4), and one Ni(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ni(2), one Ni(4), and one Ni(6) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ni(1), one Ni(5), and one Ni(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(5) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Ni(2), one Ni(3), and one Ni(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one Ni(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one Ni(6) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ni(3), one Ni(5), and one Ni(6) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Ni(1), one Ni(4), and one Ni(6) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(4), and one Ni(5) atom. is represented by the CIF card [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.690
_cell_length_b   5.623
_cell_length_c   7.762
_cell_angle_alpha   93.754
_cell_angle_beta   90.005
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   204.246
_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  0.497  0.492  0.000  1.0
  Ni  Ni1  1  0.504  0.835  0.331  1.0
  Ni  Ni2  1  0.482  0.172  0.670  1.0
  Ni  Ni3  1  0.006  0.331  0.340  1.0
  Ni  Ni4  1  0.006  0.661  0.665  1.0
  Ni  Ni5  1  0.009  0.006  0.995  1.0
  O  O6  1  0.195  0.370  0.567  1.0
  O  O7  1  0.303  0.204  0.898  1.0
  F  F8  1  0.196  0.034  0.233  1.0
  F  F9  1  0.198  0.702  0.899  1.0
  F  F10  1  0.303  0.536  0.232  1.0
  F  F11  1  0.303  0.869  0.564  1.0
  F  F12  1  0.693  0.133  0.438  1.0
  F  F13  1  0.699  0.464  0.768  1.0
  F  F14  1  0.698  0.798  0.096  1.0
  F  F15  1  0.802  0.964  0.764  1.0
  F  F16  1  0.806  0.298  0.106  1.0
  F  F17  1  0.801  0.631  0.433  1.0
[/CIF]
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