The material structure described by NaTiF4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. Ti(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. There are four 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 to three equivalent Na(1) and one Ti(1) atom to form a mixture of distorted corner and edge-sharing FNa3Ti tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent Ti(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.294
_cell_length_b   7.609
_cell_length_c   8.029
_cell_angle_alpha   79.447
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.974
_cell_formula_units_Z   4
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  0.214  0.388  0.871  1.0
  Na  Na1  1  0.714  0.112  0.129  1.0
  Na  Na2  1  0.786  0.612  0.129  1.0
  Na  Na3  1  0.286  0.888  0.871  1.0
  Ti  Ti4  1  0.739  0.197  0.676  1.0
  Ti  Ti5  1  0.239  0.303  0.324  1.0
  Ti  Ti6  1  0.261  0.803  0.324  1.0
  Ti  Ti7  1  0.761  0.697  0.676  1.0
  F  F8  1  0.482  0.617  0.813  1.0
  F  F9  1  0.982  0.883  0.187  1.0
  F  F10  1  0.518  0.383  0.187  1.0
  F  F11  1  0.018  0.117  0.813  1.0
  F  F12  1  0.972  0.687  0.879  1.0
  F  F13  1  0.472  0.813  0.121  1.0
  F  F14  1  0.028  0.313  0.121  1.0
  F  F15  1  0.528  0.187  0.879  1.0
  F  F16  1  0.875  0.446  0.678  1.0
  F  F17  1  0.375  0.054  0.322  1.0
  F  F18  1  0.125  0.554  0.322  1.0
  F  F19  1  0.625  0.946  0.678  1.0
  F  F20  1  0.448  0.295  0.539  1.0
  F  F21  1  0.948  0.205  0.461  1.0
  F  F22  1  0.552  0.705  0.461  1.0
  F  F23  1  0.052  0.795  0.539  1.0
[/CIF]
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The material structure described by NaTiF4 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. Ti(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles range from 32-38°. There are four 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 to three equivalent Na(1) and one Ti(1) atom to form a mixture of distorted corner and edge-sharing FNa3Ti tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Na(1) and two equivalent Ti(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.294
_cell_length_b   7.609
_cell_length_c   8.029
_cell_angle_alpha   79.447
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.974
_cell_formula_units_Z   4
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  0.214  0.388  0.871  1.0
  Na  Na1  1  0.714  0.112  0.129  1.0
  Na  Na2  1  0.786  0.612  0.129  1.0
  Na  Na3  1  0.286  0.888  0.871  1.0
  Ti  Ti4  1  0.739  0.197  0.676  1.0
  Ti  Ti5  1  0.239  0.303  0.324  1.0
  Ti  Ti6  1  0.261  0.803  0.324  1.0
  Ti  Ti7  1  0.761  0.697  0.676  1.0
  F  F8  1  0.482  0.617  0.813  1.0
  F  F9  1  0.982  0.883  0.187  1.0
  F  F10  1  0.518  0.383  0.187  1.0
  F  F11  1  0.018  0.117  0.813  1.0
  F  F12  1  0.972  0.687  0.879  1.0
  F  F13  1  0.472  0.813  0.121  1.0
  F  F14  1  0.028  0.313  0.121  1.0
  F  F15  1  0.528  0.187  0.879  1.0
  F  F16  1  0.875  0.446  0.678  1.0
  F  F17  1  0.375  0.054  0.322  1.0
  F  F18  1  0.125  0.554  0.322  1.0
  F  F19  1  0.625  0.946  0.678  1.0
  F  F20  1  0.448  0.295  0.539  1.0
  F  F21  1  0.948  0.205  0.461  1.0
  F  F22  1  0.552  0.705  0.461  1.0
  F  F23  1  0.052  0.795  0.539  1.0
[/CIF]
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