The material structure described by Na3CuF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NaF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent F(2), three equivalent F(1), and three equivalent F(3) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Na(1), three equivalent Na(2), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Na(1), two equivalent Na(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Na(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Na3CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   5.654
_cell_length_c   7.759
_cell_angle_alpha   90.000
_cell_angle_beta   89.572
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.357
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.019  0.437  0.254  1.0
  Na  Na3  1  0.981  0.563  0.746  1.0
  Na  Na4  1  0.481  0.937  0.246  1.0
  Na  Na5  1  0.519  0.063  0.754  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.168  0.721  0.071  1.0
  F  F9  1  0.832  0.279  0.929  1.0
  F  F10  1  0.332  0.221  0.429  1.0
  F  F11  1  0.668  0.779  0.571  1.0
  F  F12  1  0.882  0.054  0.227  1.0
  F  F13  1  0.118  0.946  0.773  1.0
  F  F14  1  0.618  0.554  0.273  1.0
  F  F15  1  0.382  0.446  0.727  1.0
  F  F16  1  0.286  0.177  0.052  1.0
  F  F17  1  0.714  0.823  0.948  1.0
  F  F18  1  0.214  0.677  0.448  1.0
  F  F19  1  0.786  0.323  0.552  1.0
[/CIF]
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The material structure described by Na3CuF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form NaF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to two equivalent F(2), three equivalent F(1), and three equivalent F(3) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with six equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 34-40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Na(1), three equivalent Na(2), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Na(1), two equivalent Na(2), and one Cu(1) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Na(2), and one Cu(1) atom. is represented by the CIF file [CIF]
data_Na3CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.388
_cell_length_b   5.654
_cell_length_c   7.759
_cell_angle_alpha   90.000
_cell_angle_beta   89.572
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   236.357
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Na  Na2  1  0.019  0.437  0.254  1.0
  Na  Na3  1  0.981  0.563  0.746  1.0
  Na  Na4  1  0.481  0.937  0.246  1.0
  Na  Na5  1  0.519  0.063  0.754  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.168  0.721  0.071  1.0
  F  F9  1  0.832  0.279  0.929  1.0
  F  F10  1  0.332  0.221  0.429  1.0
  F  F11  1  0.668  0.779  0.571  1.0
  F  F12  1  0.882  0.054  0.227  1.0
  F  F13  1  0.118  0.946  0.773  1.0
  F  F14  1  0.618  0.554  0.273  1.0
  F  F15  1  0.382  0.446  0.727  1.0
  F  F16  1  0.286  0.177  0.052  1.0
  F  F17  1  0.714  0.823  0.948  1.0
  F  F18  1  0.214  0.677  0.448  1.0
  F  F19  1  0.786  0.323  0.552  1.0
[/CIF]
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