The compound described by NaYbTiNbO6F crystallizes in the tetragonal P4_122 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent Na(1)O6F2 hexagonal bipyramids, edges with four equivalent Yb(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Yb(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent Yb(1)O6F2 hexagonal bipyramids, edges with four equivalent Na(1)O6F2 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Na(1)O6F2 hexagonal bipyramids, and edges with four equivalent Yb(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-45°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Yb(1)O6F2 hexagonal bipyramids, and edges with four equivalent Na(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Yb(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Yb(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. F(1) is bonded to two equivalent Na(1) and two equivalent Yb(1) atoms to form corner-sharing FNa2Yb2 tetrahedra. is represented by the CIF file [CIF]
data_NaYbTiNbO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.329
_cell_length_b   7.329
_cell_length_c   10.391
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   558.218
_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  0.747  0.500  1.0
  Na  Na1  1  0.500  0.253  0.000  1.0
  Na  Na2  1  0.747  0.500  0.250  1.0
  Na  Na3  1  0.253  0.500  0.750  1.0
  Yb  Yb4  1  0.000  0.744  0.500  1.0
  Yb  Yb5  1  0.000  0.256  0.000  1.0
  Yb  Yb6  1  0.256  0.000  0.750  1.0
  Yb  Yb7  1  0.744  0.000  0.250  1.0
  Ti  Ti8  1  0.000  0.758  0.000  1.0
  Ti  Ti9  1  0.242  0.000  0.250  1.0
  Ti  Ti10  1  0.758  0.000  0.750  1.0
  Ti  Ti11  1  0.000  0.242  0.500  1.0
  Nb  Nb12  1  0.500  0.242  0.500  1.0
  Nb  Nb13  1  0.500  0.758  0.000  1.0
  Nb  Nb14  1  0.758  0.500  0.750  1.0
  Nb  Nb15  1  0.242  0.500  0.250  1.0
  O  O16  1  0.555  0.947  0.869  1.0
  O  O17  1  0.766  0.753  0.678  1.0
  O  O18  1  0.951  0.951  0.875  1.0
  O  O19  1  0.053  0.445  0.381  1.0
  O  O20  1  0.049  0.049  0.375  1.0
  O  O21  1  0.049  0.951  0.125  1.0
  O  O22  1  0.247  0.234  0.572  1.0
  O  O23  1  0.247  0.766  0.928  1.0
  O  O24  1  0.234  0.247  0.178  1.0
  O  O25  1  0.445  0.947  0.131  1.0
  O  O26  1  0.445  0.053  0.369  1.0
  O  O27  1  0.442  0.442  0.375  1.0
  O  O28  1  0.558  0.558  0.875  1.0
  O  O29  1  0.555  0.053  0.631  1.0
  O  O30  1  0.558  0.442  0.625  1.0
  O  O31  1  0.753  0.766  0.072  1.0
  O  O32  1  0.766  0.247  0.822  1.0
  O  O33  1  0.753  0.234  0.428  1.0
  O  O34  1  0.951  0.049  0.625  1.0
  O  O35  1  0.947  0.445  0.619  1.0
  O  O36  1  0.947  0.555  0.881  1.0
  O  O37  1  0.053  0.555  0.119  1.0
  O  O38  1  0.234  0.753  0.322  1.0
  O  O39  1  0.442  0.558  0.125  1.0
  F  F40  1  0.243  0.757  0.625  1.0
  F  F41  1  0.757  0.243  0.125  1.0
  F  F42  1  0.757  0.757  0.375  1.0
  F  F43  1  0.243  0.243  0.875  1.0
[/CIF]
.
The compound described by NaYbTiNbO6F crystallizes in the tetragonal P4_122 space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent F(1) atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent Na(1)O6F2 hexagonal bipyramids, edges with four equivalent Yb(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Yb(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent Yb(1)O6F2 hexagonal bipyramids, edges with four equivalent Na(1)O6F2 hexagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Na(1)O6F2 hexagonal bipyramids, and edges with four equivalent Yb(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 44-45°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Yb(1)O6F2 hexagonal bipyramids, and edges with four equivalent Na(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-44°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Yb(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Yb(1), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Yb(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. F(1) is bonded to two equivalent Na(1) and two equivalent Yb(1) atoms to form corner-sharing FNa2Yb2 tetrahedra. is represented by the CIF file [CIF]
data_NaYbTiNbO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.329
_cell_length_b   7.329
_cell_length_c   10.391
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   558.218
_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  0.747  0.500  1.0
  Na  Na1  1  0.500  0.253  0.000  1.0
  Na  Na2  1  0.747  0.500  0.250  1.0
  Na  Na3  1  0.253  0.500  0.750  1.0
  Yb  Yb4  1  0.000  0.744  0.500  1.0
  Yb  Yb5  1  0.000  0.256  0.000  1.0
  Yb  Yb6  1  0.256  0.000  0.750  1.0
  Yb  Yb7  1  0.744  0.000  0.250  1.0
  Ti  Ti8  1  0.000  0.758  0.000  1.0
  Ti  Ti9  1  0.242  0.000  0.250  1.0
  Ti  Ti10  1  0.758  0.000  0.750  1.0
  Ti  Ti11  1  0.000  0.242  0.500  1.0
  Nb  Nb12  1  0.500  0.242  0.500  1.0
  Nb  Nb13  1  0.500  0.758  0.000  1.0
  Nb  Nb14  1  0.758  0.500  0.750  1.0
  Nb  Nb15  1  0.242  0.500  0.250  1.0
  O  O16  1  0.555  0.947  0.869  1.0
  O  O17  1  0.766  0.753  0.678  1.0
  O  O18  1  0.951  0.951  0.875  1.0
  O  O19  1  0.053  0.445  0.381  1.0
  O  O20  1  0.049  0.049  0.375  1.0
  O  O21  1  0.049  0.951  0.125  1.0
  O  O22  1  0.247  0.234  0.572  1.0
  O  O23  1  0.247  0.766  0.928  1.0
  O  O24  1  0.234  0.247  0.178  1.0
  O  O25  1  0.445  0.947  0.131  1.0
  O  O26  1  0.445  0.053  0.369  1.0
  O  O27  1  0.442  0.442  0.375  1.0
  O  O28  1  0.558  0.558  0.875  1.0
  O  O29  1  0.555  0.053  0.631  1.0
  O  O30  1  0.558  0.442  0.625  1.0
  O  O31  1  0.753  0.766  0.072  1.0
  O  O32  1  0.766  0.247  0.822  1.0
  O  O33  1  0.753  0.234  0.428  1.0
  O  O34  1  0.951  0.049  0.625  1.0
  O  O35  1  0.947  0.445  0.619  1.0
  O  O36  1  0.947  0.555  0.881  1.0
  O  O37  1  0.053  0.555  0.119  1.0
  O  O38  1  0.234  0.753  0.322  1.0
  O  O39  1  0.442  0.558  0.125  1.0
  F  F40  1  0.243  0.757  0.625  1.0
  F  F41  1  0.757  0.243  0.125  1.0
  F  F42  1  0.757  0.757  0.375  1.0
  F  F43  1  0.243  0.243  0.875  1.0
[/CIF]
.