The compound described by NiCu3F6 crystallizes in the triclinic P-1 space group. Ni(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Cu site, Cu(3) is bonded in a distorted linear geometry to two equivalent F(1) and two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Ni(1) and one Cu(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ni(1), one Cu(1), and one Cu(3) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3NiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.269
_cell_length_b   6.156
_cell_length_c   7.016
_cell_angle_alpha   76.291
_cell_angle_beta   114.315
_cell_angle_gamma   112.345
_symmetry_Int_Tables_number   1
_cell_volume   190.931
_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
  Cu  Cu0  1  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.883  0.280  0.820  1.0
  F  F5  1  0.117  0.720  0.180  1.0
  F  F6  1  0.961  0.859  0.750  1.0
  F  F7  1  0.039  0.141  0.250  1.0
  F  F8  1  0.576  0.815  0.946  1.0
  F  F9  1  0.424  0.185  0.054  1.0
[/CIF]
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The compound described by NiCu3F6 crystallizes in the triclinic P-1 space group. Ni(1) is bonded in an octahedral geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent F(2) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent F(3) atoms. In the third Cu site, Cu(3) is bonded in a distorted linear geometry to two equivalent F(1) and two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Ni(1) and one Cu(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ni(1), one Cu(1), and one Cu(3) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cu3NiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.269
_cell_length_b   6.156
_cell_length_c   7.016
_cell_angle_alpha   76.291
_cell_angle_beta   114.315
_cell_angle_gamma   112.345
_symmetry_Int_Tables_number   1
_cell_volume   190.931
_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
  Cu  Cu0  1  0.000  0.000  0.500  1.0
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.883  0.280  0.820  1.0
  F  F5  1  0.117  0.720  0.180  1.0
  F  F6  1  0.961  0.859  0.750  1.0
  F  F7  1  0.039  0.141  0.250  1.0
  F  F8  1  0.576  0.815  0.946  1.0
  F  F9  1  0.424  0.185  0.054  1.0
[/CIF]
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