The material described by Fe3NiF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Fe site, Fe(3) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Ni(1) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Ni(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Ni(1) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(2) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Fe3NiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.258
_cell_length_b   5.582
_cell_length_c   7.285
_cell_angle_alpha   59.472
_cell_angle_beta   133.584
_cell_angle_gamma   121.737
_symmetry_Int_Tables_number   1
_cell_volume   152.375
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.029  0.452  0.753  1.0
  F  F5  1  0.971  0.548  0.247  1.0
  F  F6  1  0.774  0.786  0.656  1.0
  F  F7  1  0.226  0.214  0.344  1.0
  F  F8  1  0.576  0.924  0.903  1.0
  F  F9  1  0.424  0.076  0.097  1.0
[/CIF]
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The material described by Fe3NiF6 crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the third Fe site, Fe(3) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Ni(1) is bonded in a distorted octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one Ni(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(3), and one Ni(1) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one Fe(2) and one Ni(1) atom. is represented by the CIF file [CIF]
data_Fe3NiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.258
_cell_length_b   5.582
_cell_length_c   7.285
_cell_angle_alpha   59.472
_cell_angle_beta   133.584
_cell_angle_gamma   121.737
_symmetry_Int_Tables_number   1
_cell_volume   152.375
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.029  0.452  0.753  1.0
  F  F5  1  0.971  0.548  0.247  1.0
  F  F6  1  0.774  0.786  0.656  1.0
  F  F7  1  0.226  0.214  0.344  1.0
  F  F8  1  0.576  0.924  0.903  1.0
  F  F9  1  0.424  0.076  0.097  1.0
[/CIF]
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