The structure described by Na3TiF8 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the second Na site, Na(2) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form NaF6 octahedra that share corners with four equivalent Ti(1)F6 octahedra and edges with two equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. 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 eight equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Na(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Ti(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Ti(1) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Na(1) and two equivalent Na(2) atoms. is represented by the CIF file [CIF]
data_Na3TiF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.706
_cell_length_b   7.706
_cell_length_c   6.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.004
_symmetry_Int_Tables_number   1
_cell_volume   315.421
_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  0.325  0.675  0.750  1.0
  Na  Na1  1  0.675  0.325  0.250  1.0
  Na  Na2  1  0.346  0.156  0.750  1.0
  Na  Na3  1  0.156  0.346  0.250  1.0
  Na  Na4  1  0.654  0.844  0.250  1.0
  Na  Na5  1  0.844  0.654  0.750  1.0
  Ti  Ti6  1  0.846  0.154  0.750  1.0
  Ti  Ti7  1  0.154  0.846  0.250  1.0
  F  F8  1  0.755  0.873  0.750  1.0
  F  F9  1  0.873  0.755  0.250  1.0
  F  F10  1  0.245  0.127  0.250  1.0
  F  F11  1  0.127  0.245  0.750  1.0
  F  F12  1  0.560  0.055  0.750  1.0
  F  F13  1  0.055  0.560  0.250  1.0
  F  F14  1  0.440  0.945  0.250  1.0
  F  F15  1  0.945  0.440  0.750  1.0
  F  F16  1  0.845  0.155  0.041  1.0
  F  F17  1  0.155  0.845  0.959  1.0
  F  F18  1  0.845  0.155  0.459  1.0
  F  F19  1  0.155  0.845  0.541  1.0
  F  F20  1  0.571  0.429  0.971  1.0
  F  F21  1  0.429  0.571  0.029  1.0
  F  F22  1  0.571  0.429  0.529  1.0
  F  F23  1  0.429  0.571  0.471  1.0
[/CIF]
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The structure described by Na3TiF8 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the second Na site, Na(2) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form NaF6 octahedra that share corners with four equivalent Ti(1)F6 octahedra and edges with two equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. 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 eight equivalent Na(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Na(2), and one Ti(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Ti(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Ti(1) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Na(1) and two equivalent Na(2) atoms. is represented by the CIF file [CIF]
data_Na3TiF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.706
_cell_length_b   7.706
_cell_length_c   6.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.004
_symmetry_Int_Tables_number   1
_cell_volume   315.421
_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  0.325  0.675  0.750  1.0
  Na  Na1  1  0.675  0.325  0.250  1.0
  Na  Na2  1  0.346  0.156  0.750  1.0
  Na  Na3  1  0.156  0.346  0.250  1.0
  Na  Na4  1  0.654  0.844  0.250  1.0
  Na  Na5  1  0.844  0.654  0.750  1.0
  Ti  Ti6  1  0.846  0.154  0.750  1.0
  Ti  Ti7  1  0.154  0.846  0.250  1.0
  F  F8  1  0.755  0.873  0.750  1.0
  F  F9  1  0.873  0.755  0.250  1.0
  F  F10  1  0.245  0.127  0.250  1.0
  F  F11  1  0.127  0.245  0.750  1.0
  F  F12  1  0.560  0.055  0.750  1.0
  F  F13  1  0.055  0.560  0.250  1.0
  F  F14  1  0.440  0.945  0.250  1.0
  F  F15  1  0.945  0.440  0.750  1.0
  F  F16  1  0.845  0.155  0.041  1.0
  F  F17  1  0.155  0.845  0.959  1.0
  F  F18  1  0.845  0.155  0.459  1.0
  F  F19  1  0.155  0.845  0.541  1.0
  F  F20  1  0.571  0.429  0.971  1.0
  F  F21  1  0.429  0.571  0.029  1.0
  F  F22  1  0.571  0.429  0.529  1.0
  F  F23  1  0.429  0.571  0.471  1.0
[/CIF]
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