The compound described by NaTiF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Na(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with four equivalent Ti(1)F6 octahedra, and edges with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. Ti(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form TiF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with four equivalent Ti(1)F6 octahedra, and edges with two equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_NaTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.020
_cell_length_b   5.743
_cell_length_c   10.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.980
_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  0.500  0.000  0.500  1.0
  Na  Na1  1  0.000  0.500  0.500  1.0
  Na  Na2  1  0.500  0.000  0.000  1.0
  Na  Na3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.500  0.342  0.250  1.0
  Ti  Ti5  1  0.000  0.158  0.750  1.0
  Ti  Ti6  1  0.500  0.658  0.750  1.0
  Ti  Ti7  1  0.000  0.842  0.250  1.0
  F  F8  1  0.324  0.316  0.097  1.0
  F  F9  1  0.824  0.184  0.903  1.0
  F  F10  1  0.676  0.316  0.403  1.0
  F  F11  1  0.176  0.184  0.597  1.0
  F  F12  1  0.676  0.684  0.903  1.0
  F  F13  1  0.176  0.816  0.097  1.0
  F  F14  1  0.324  0.684  0.597  1.0
  F  F15  1  0.824  0.816  0.403  1.0
  F  F16  1  0.744  0.084  0.185  1.0
  F  F17  1  0.244  0.416  0.815  1.0
  F  F18  1  0.256  0.084  0.315  1.0
  F  F19  1  0.756  0.416  0.685  1.0
  F  F20  1  0.256  0.916  0.815  1.0
  F  F21  1  0.756  0.584  0.185  1.0
  F  F22  1  0.744  0.916  0.685  1.0
  F  F23  1  0.244  0.584  0.315  1.0
[/CIF]
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The compound described by NaTiF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Na(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with four equivalent Ti(1)F6 octahedra, and edges with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-63°. Ti(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form TiF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with four equivalent Ti(1)F6 octahedra, and edges with two equivalent Na(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-61°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Ti(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Na(1) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_NaTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.020
_cell_length_b   5.743
_cell_length_c   10.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.980
_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  0.500  0.000  0.500  1.0
  Na  Na1  1  0.000  0.500  0.500  1.0
  Na  Na2  1  0.500  0.000  0.000  1.0
  Na  Na3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.500  0.342  0.250  1.0
  Ti  Ti5  1  0.000  0.158  0.750  1.0
  Ti  Ti6  1  0.500  0.658  0.750  1.0
  Ti  Ti7  1  0.000  0.842  0.250  1.0
  F  F8  1  0.324  0.316  0.097  1.0
  F  F9  1  0.824  0.184  0.903  1.0
  F  F10  1  0.676  0.316  0.403  1.0
  F  F11  1  0.176  0.184  0.597  1.0
  F  F12  1  0.676  0.684  0.903  1.0
  F  F13  1  0.176  0.816  0.097  1.0
  F  F14  1  0.324  0.684  0.597  1.0
  F  F15  1  0.824  0.816  0.403  1.0
  F  F16  1  0.744  0.084  0.185  1.0
  F  F17  1  0.244  0.416  0.815  1.0
  F  F18  1  0.256  0.084  0.315  1.0
  F  F19  1  0.756  0.416  0.685  1.0
  F  F20  1  0.256  0.916  0.815  1.0
  F  F21  1  0.756  0.584  0.185  1.0
  F  F22  1  0.744  0.916  0.685  1.0
  F  F23  1  0.244  0.584  0.315  1.0
[/CIF]
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