The structure described by Na2TiF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 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 four equivalent Ti(1)F6 octahedra, corners with six equivalent Na(2)F6 octahedra, and  an edgeedge with one Ti(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the second Na site, Na(2) 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 two equivalent Ti(2)F6 octahedra, corners with six equivalent Na(1)F6 octahedra, and edges with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form TiF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and edges with three equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Ti site, Ti(2) is bonded to six equivalent F(2) atoms to form TiF6 octahedra that share corners with six equivalent Na(2)F6 octahedra and edges with three equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Ti(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Na2TiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.134
_cell_length_b   9.134
_cell_length_c   5.031
_cell_angle_alpha   90.003
_cell_angle_beta   89.999
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   363.486
_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  0.628  0.000  1.000  1.0
  Na  Na1  1  0.372  0.372  0.000  1.0
  Na  Na2  1  0.292  0.000  0.500  1.0
  Na  Na3  1  0.000  0.292  0.500  1.0
  Na  Na4  1  0.708  0.708  0.500  1.0
  Na  Na5  1  0.000  0.628  0.000  1.0
  Ti  Ti6  1  0.667  0.333  0.503  1.0
  Ti  Ti7  1  0.333  0.667  0.497  1.0
  Ti  Ti8  1  1.000  1.000  1.000  1.0
  F  F9  1  0.472  0.248  0.291  1.0
  F  F10  1  0.194  0.111  0.787  1.0
  F  F11  1  0.452  0.592  0.284  1.0
  F  F12  1  0.248  0.472  0.709  1.0
  F  F13  1  0.140  0.548  0.284  1.0
  F  F14  1  0.806  0.917  0.213  1.0
  F  F15  1  0.083  0.889  0.213  1.0
  F  F16  1  0.917  0.806  0.787  1.0
  F  F17  1  0.111  0.194  0.213  1.0
  F  F18  1  0.223  0.752  0.709  1.0
  F  F19  1  0.889  0.083  0.787  1.0
  F  F20  1  0.592  0.452  0.716  1.0
  F  F21  1  0.408  0.860  0.284  1.0
  F  F22  1  0.777  0.528  0.291  1.0
  F  F23  1  0.548  0.140  0.716  1.0
  F  F24  1  0.861  0.408  0.716  1.0
  F  F25  1  0.752  0.223  0.291  1.0
  F  F26  1  0.528  0.777  0.709  1.0
[/CIF]
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The structure described by Na2TiF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 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 four equivalent Ti(1)F6 octahedra, corners with six equivalent Na(2)F6 octahedra, and  an edgeedge with one Ti(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the second Na site, Na(2) 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 two equivalent Ti(2)F6 octahedra, corners with six equivalent Na(1)F6 octahedra, and edges with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form TiF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and edges with three equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Ti site, Ti(2) is bonded to six equivalent F(2) atoms to form TiF6 octahedra that share corners with six equivalent Na(2)F6 octahedra and edges with three equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Ti(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Na2TiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.134
_cell_length_b   9.134
_cell_length_c   5.031
_cell_angle_alpha   90.003
_cell_angle_beta   89.999
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   363.486
_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  0.628  0.000  1.000  1.0
  Na  Na1  1  0.372  0.372  0.000  1.0
  Na  Na2  1  0.292  0.000  0.500  1.0
  Na  Na3  1  0.000  0.292  0.500  1.0
  Na  Na4  1  0.708  0.708  0.500  1.0
  Na  Na5  1  0.000  0.628  0.000  1.0
  Ti  Ti6  1  0.667  0.333  0.503  1.0
  Ti  Ti7  1  0.333  0.667  0.497  1.0
  Ti  Ti8  1  1.000  1.000  1.000  1.0
  F  F9  1  0.472  0.248  0.291  1.0
  F  F10  1  0.194  0.111  0.787  1.0
  F  F11  1  0.452  0.592  0.284  1.0
  F  F12  1  0.248  0.472  0.709  1.0
  F  F13  1  0.140  0.548  0.284  1.0
  F  F14  1  0.806  0.917  0.213  1.0
  F  F15  1  0.083  0.889  0.213  1.0
  F  F16  1  0.917  0.806  0.787  1.0
  F  F17  1  0.111  0.194  0.213  1.0
  F  F18  1  0.223  0.752  0.709  1.0
  F  F19  1  0.889  0.083  0.787  1.0
  F  F20  1  0.592  0.452  0.716  1.0
  F  F21  1  0.408  0.860  0.284  1.0
  F  F22  1  0.777  0.528  0.291  1.0
  F  F23  1  0.548  0.140  0.716  1.0
  F  F24  1  0.861  0.408  0.716  1.0
  F  F25  1  0.752  0.223  0.291  1.0
  F  F26  1  0.528  0.777  0.709  1.0
[/CIF]
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