The compound described by Na3TiF6 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 Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent F(1), two equivalent F(2), and three equivalent F(3) atoms. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form TiF6 octahedra that share corners with six equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Ti(1) atom. In the second F site, F(2) is bonded to one Na(1), two equivalent Na(2), and one Ti(1) atom to form distorted corner-sharing FNa3Ti tetrahedra. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Na(2), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3TiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.501
_cell_length_c   9.586
_cell_angle_alpha   56.074
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.799
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.500  0.500  1.0
  Na  Na2  1  0.061  0.727  0.758  1.0
  Na  Na3  1  0.939  0.273  0.242  1.0
  Na  Na4  1  0.561  0.273  0.742  1.0
  Na  Na5  1  0.439  0.727  0.258  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.781  0.751  0.578  1.0
  F  F9  1  0.219  0.249  0.422  1.0
  F  F10  1  0.281  0.249  0.922  1.0
  F  F11  1  0.719  0.751  0.078  1.0
  F  F12  1  0.435  0.892  0.734  1.0
  F  F13  1  0.565  0.108  0.266  1.0
  F  F14  1  0.935  0.108  0.766  1.0
  F  F15  1  0.065  0.892  0.234  1.0
  F  F16  1  0.324  0.648  0.555  1.0
  F  F17  1  0.676  0.352  0.445  1.0
  F  F18  1  0.824  0.352  0.945  1.0
  F  F19  1  0.176  0.648  0.055  1.0
[/CIF]
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The compound described by Na3TiF6 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 Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to two equivalent F(1), two equivalent F(2), and three equivalent F(3) atoms. Ti(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form TiF6 octahedra that share corners with six equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Ti(1) atom. In the second F site, F(2) is bonded to one Na(1), two equivalent Na(2), and one Ti(1) atom to form distorted corner-sharing FNa3Ti tetrahedra. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Na(2), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3TiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.501
_cell_length_c   9.586
_cell_angle_alpha   56.074
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   248.799
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.500  0.500  1.0
  Na  Na2  1  0.061  0.727  0.758  1.0
  Na  Na3  1  0.939  0.273  0.242  1.0
  Na  Na4  1  0.561  0.273  0.742  1.0
  Na  Na5  1  0.439  0.727  0.258  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  Ti  Ti7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.781  0.751  0.578  1.0
  F  F9  1  0.219  0.249  0.422  1.0
  F  F10  1  0.281  0.249  0.922  1.0
  F  F11  1  0.719  0.751  0.078  1.0
  F  F12  1  0.435  0.892  0.734  1.0
  F  F13  1  0.565  0.108  0.266  1.0
  F  F14  1  0.935  0.108  0.766  1.0
  F  F15  1  0.065  0.892  0.234  1.0
  F  F16  1  0.324  0.648  0.555  1.0
  F  F17  1  0.676  0.352  0.445  1.0
  F  F18  1  0.824  0.352  0.945  1.0
  F  F19  1  0.176  0.648  0.055  1.0
[/CIF]
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