The material structure described by Na2TiF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. 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 four equivalent Ti(1)F6 octahedra,  an edgeedge with one Ti(2)F6 octahedra, and edges with three equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form TiF6 octahedra that share corners with twelve equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. In the second Ti site, Ti(2) is bonded to six equivalent F(3) atoms to form TiF6 octahedra that share edges with six equivalent Na(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2TiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.427
_cell_length_b   9.427
_cell_length_c   4.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   350.009
_cell_formula_units_Z   3
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  0.342  0.342  0.000  1.0
  Na  Na1  1  0.000  0.658  0.000  1.0
  Na  Na2  1  0.658  0.000  0.000  1.0
  Na  Na3  1  0.658  0.658  0.000  1.0
  Na  Na4  1  0.000  0.342  0.000  1.0
  Na  Na5  1  0.342  0.000  0.000  1.0
  Ti  Ti6  1  0.667  0.333  0.497  1.0
  Ti  Ti7  1  0.333  0.667  0.503  1.0
  Ti  Ti8  1  0.000  0.000  0.000  1.0
  F  F9  1  0.572  0.428  0.732  1.0
  F  F10  1  0.572  0.143  0.732  1.0
  F  F11  1  0.857  0.428  0.732  1.0
  F  F12  1  0.143  0.572  0.268  1.0
  F  F13  1  0.428  0.857  0.268  1.0
  F  F14  1  0.428  0.572  0.268  1.0
  F  F15  1  0.761  0.239  0.263  1.0
  F  F16  1  0.761  0.523  0.263  1.0
  F  F17  1  0.477  0.239  0.263  1.0
  F  F18  1  0.097  0.903  0.221  1.0
  F  F19  1  0.097  0.194  0.221  1.0
  F  F20  1  0.806  0.903  0.221  1.0
  F  F21  1  0.194  0.097  0.779  1.0
  F  F22  1  0.903  0.806  0.779  1.0
  F  F23  1  0.903  0.097  0.779  1.0
  F  F24  1  0.239  0.761  0.737  1.0
  F  F25  1  0.239  0.477  0.737  1.0
  F  F26  1  0.523  0.761  0.737  1.0
[/CIF]
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The material structure described by Na2TiF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. 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 four equivalent Ti(1)F6 octahedra,  an edgeedge with one Ti(2)F6 octahedra, and edges with three equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form TiF6 octahedra that share corners with twelve equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. In the second Ti site, Ti(2) is bonded to six equivalent F(3) atoms to form TiF6 octahedra that share edges with six equivalent Na(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Ti(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na(1) and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2TiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.427
_cell_length_b   9.427
_cell_length_c   4.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   350.009
_cell_formula_units_Z   3
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  0.342  0.342  0.000  1.0
  Na  Na1  1  0.000  0.658  0.000  1.0
  Na  Na2  1  0.658  0.000  0.000  1.0
  Na  Na3  1  0.658  0.658  0.000  1.0
  Na  Na4  1  0.000  0.342  0.000  1.0
  Na  Na5  1  0.342  0.000  0.000  1.0
  Ti  Ti6  1  0.667  0.333  0.497  1.0
  Ti  Ti7  1  0.333  0.667  0.503  1.0
  Ti  Ti8  1  0.000  0.000  0.000  1.0
  F  F9  1  0.572  0.428  0.732  1.0
  F  F10  1  0.572  0.143  0.732  1.0
  F  F11  1  0.857  0.428  0.732  1.0
  F  F12  1  0.143  0.572  0.268  1.0
  F  F13  1  0.428  0.857  0.268  1.0
  F  F14  1  0.428  0.572  0.268  1.0
  F  F15  1  0.761  0.239  0.263  1.0
  F  F16  1  0.761  0.523  0.263  1.0
  F  F17  1  0.477  0.239  0.263  1.0
  F  F18  1  0.097  0.903  0.221  1.0
  F  F19  1  0.097  0.194  0.221  1.0
  F  F20  1  0.806  0.903  0.221  1.0
  F  F21  1  0.194  0.097  0.779  1.0
  F  F22  1  0.903  0.806  0.779  1.0
  F  F23  1  0.903  0.097  0.779  1.0
  F  F24  1  0.239  0.761  0.737  1.0
  F  F25  1  0.239  0.477  0.737  1.0
  F  F26  1  0.523  0.761  0.737  1.0
[/CIF]
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