The material structure described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(10) atoms to form NiOF5 octahedra that share corners with two equivalent Ni(3)F6 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(2)O2F4 octahedra, and edges with two equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), one F(5), one F(7), and two equivalent F(3) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(4)F6 octahedra, corners with two equivalent Ni(5)O2F4 octahedra, corners with four equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ni site, Ni(3) is bonded to one F(1), one F(6), two equivalent F(4), and two equivalent F(9) atoms to form NiF6 octahedra that share corners with two equivalent Ni(4)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(5)O2F4 octahedra, and edges with two equivalent Ni(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth Ni site, Ni(4) is bonded to one F(2), one F(8), two equivalent F(6), and two equivalent F(7) atoms to form NiF6 octahedra that share corners with two equivalent Ni(3)F6 octahedra, corners with two equivalent Ni(2)O2F4 octahedra, corners with four equivalent Ni(6)OF5 octahedra, and edges with two equivalent Ni(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), one F(4), one F(9), and two equivalent F(5) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(2)O2F4 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(3)F6 octahedra, and edges with two equivalent Ni(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the sixth Ni site, Ni(6) is bonded to one O(2), one F(10), two equivalent F(2), and two equivalent F(8) atoms to form NiOF5 octahedra that share corners with two equivalent Ni(5)O2F4 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(4)F6 octahedra, and edges with two equivalent Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(6) and two equivalent Ni(5) atoms. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ni(5) and two equivalent Ni(3) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(5) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(4) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(4) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(6) atoms. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Ni(5) and two equivalent Ni(3) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Ni(6) and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.083
_cell_length_b   6.638
_cell_length_c   10.530
_cell_angle_alpha   71.719
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.621
_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  0.000  0.007  0.997  1.0
  Ni  Ni1  1  0.500  0.489  0.003  1.0
  Ni  Ni2  1  0.500  0.834  0.331  1.0
  Ni  Ni3  1  0.000  0.667  0.667  1.0
  Ni  Ni4  1  0.000  0.330  0.342  1.0
  Ni  Ni5  1  0.500  0.169  0.663  1.0
  O  O6  1  0.000  0.302  0.001  1.0
  O  O7  1  0.500  0.269  0.464  1.0
  F  F8  1  0.500  0.933  0.130  1.0
  F  F9  1  0.000  0.366  0.667  1.0
  F  F10  1  0.000  0.698  0.001  1.0
  F  F11  1  0.000  0.030  0.333  1.0
  F  F12  1  0.500  0.396  0.206  1.0
  F  F13  1  0.500  0.733  0.534  1.0
  F  F14  1  0.500  0.602  0.798  1.0
  F  F15  1  0.000  0.970  0.665  1.0
  F  F16  1  0.000  0.638  0.334  1.0
  F  F17  1  0.500  0.067  0.864  1.0
[/CIF]
.
The material structure described by Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one F(3), two equivalent F(1), and two equivalent F(10) atoms to form NiOF5 octahedra that share corners with two equivalent Ni(3)F6 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(2)O2F4 octahedra, and edges with two equivalent Ni(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), one F(5), one F(7), and two equivalent F(3) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(4)F6 octahedra, corners with two equivalent Ni(5)O2F4 octahedra, corners with four equivalent Ni(1)OF5 octahedra, and edges with two equivalent Ni(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ni site, Ni(3) is bonded to one F(1), one F(6), two equivalent F(4), and two equivalent F(9) atoms to form NiF6 octahedra that share corners with two equivalent Ni(4)F6 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(5)O2F4 octahedra, and edges with two equivalent Ni(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourth Ni site, Ni(4) is bonded to one F(2), one F(8), two equivalent F(6), and two equivalent F(7) atoms to form NiF6 octahedra that share corners with two equivalent Ni(3)F6 octahedra, corners with two equivalent Ni(2)O2F4 octahedra, corners with four equivalent Ni(6)OF5 octahedra, and edges with two equivalent Ni(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), one F(4), one F(9), and two equivalent F(5) atoms to form NiO2F4 octahedra that share corners with two equivalent Ni(2)O2F4 octahedra, corners with two equivalent Ni(6)OF5 octahedra, corners with four equivalent Ni(3)F6 octahedra, and edges with two equivalent Ni(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the sixth Ni site, Ni(6) is bonded to one O(2), one F(10), two equivalent F(2), and two equivalent F(8) atoms to form NiOF5 octahedra that share corners with two equivalent Ni(5)O2F4 octahedra, corners with two equivalent Ni(1)OF5 octahedra, corners with four equivalent Ni(4)F6 octahedra, and edges with two equivalent Ni(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ni(6) and two equivalent Ni(5) atoms. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(6) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ni(5) and two equivalent Ni(3) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(5) atoms. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ni(3) and two equivalent Ni(4) atoms. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ni(2) and two equivalent Ni(4) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ni(4) and two equivalent Ni(6) atoms. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Ni(5) and two equivalent Ni(3) atoms. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Ni(6) and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.083
_cell_length_b   6.638
_cell_length_c   10.530
_cell_angle_alpha   71.719
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   204.621
_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  0.000  0.007  0.997  1.0
  Ni  Ni1  1  0.500  0.489  0.003  1.0
  Ni  Ni2  1  0.500  0.834  0.331  1.0
  Ni  Ni3  1  0.000  0.667  0.667  1.0
  Ni  Ni4  1  0.000  0.330  0.342  1.0
  Ni  Ni5  1  0.500  0.169  0.663  1.0
  O  O6  1  0.000  0.302  0.001  1.0
  O  O7  1  0.500  0.269  0.464  1.0
  F  F8  1  0.500  0.933  0.130  1.0
  F  F9  1  0.000  0.366  0.667  1.0
  F  F10  1  0.000  0.698  0.001  1.0
  F  F11  1  0.000  0.030  0.333  1.0
  F  F12  1  0.500  0.396  0.206  1.0
  F  F13  1  0.500  0.733  0.534  1.0
  F  F14  1  0.500  0.602  0.798  1.0
  F  F15  1  0.000  0.970  0.665  1.0
  F  F16  1  0.000  0.638  0.334  1.0
  F  F17  1  0.500  0.067  0.864  1.0
[/CIF]
.