The material structure described by NaYTiNbO6F crystallizes in the orthorhombic Imma space group. Na(1) is bonded to two equivalent O(2), four equivalent O(3), 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 Y(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Y(1) is bonded to two equivalent O(1), four equivalent O(3), and two equivalent F(1) atoms to form distorted YO6F2 hexagonal bipyramids that share edges with two equivalent Y(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) and four 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 Y(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-49°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) 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 Y(1)O6F2 hexagonal bipyramids, and edges with four equivalent Na(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-47°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Na(1) and two equivalent Nb(1) atoms to form distorted ONa2Nb2 trigonal pyramids that share corners with two equivalent F(1)Na2Y2 tetrahedra, corners with four equivalent O(2)Na2Nb2 trigonal pyramids, and  an edgeedge with one F(1)Na2Y2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Y(1), one Ti(1), and one Nb(1) atom. F(1) is bonded to two equivalent Na(1) and two equivalent Y(1) atoms to form FNa2Y2 tetrahedra that share corners with four equivalent F(1)Na2Y2 tetrahedra, corners with two equivalent O(2)Na2Nb2 trigonal pyramids, and  an edgeedge with one O(2)Na2Nb2 trigonal pyramid. is represented by the CIF file [CIF]
data_NaYTiNbO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.311
_cell_length_b   7.311
_cell_length_c   7.311
_cell_angle_alpha   121.649
_cell_angle_beta   117.978
_cell_angle_gamma   90.352
_symmetry_Int_Tables_number   1
_cell_volume   276.742
_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  0.500  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Y  Y2  1  0.500  0.000  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Nb  Nb6  1  0.000  0.500  0.500  1.0
  Nb  Nb7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.921  0.171  0.750  1.0
  O  O9  1  0.319  0.569  0.750  1.0
  O  O10  1  0.936  0.588  0.768  1.0
  O  O11  1  0.320  0.168  0.732  1.0
  O  O12  1  0.936  0.168  0.347  1.0
  O  O13  1  0.320  0.588  0.153  1.0
  O  O14  1  0.079  0.829  0.250  1.0
  O  O15  1  0.681  0.431  0.250  1.0
  O  O16  1  0.064  0.412  0.232  1.0
  O  O17  1  0.680  0.832  0.268  1.0
  O  O18  1  0.064  0.832  0.653  1.0
  O  O19  1  0.680  0.412  0.847  1.0
  F  F20  1  0.633  0.883  0.750  1.0
  F  F21  1  0.367  0.117  0.250  1.0
[/CIF]
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The material structure described by NaYTiNbO6F crystallizes in the orthorhombic Imma space group. Na(1) is bonded to two equivalent O(2), four equivalent O(3), 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 Y(1)O6F2 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Nb(1)O6 octahedra. Y(1) is bonded to two equivalent O(1), four equivalent O(3), and two equivalent F(1) atoms to form distorted YO6F2 hexagonal bipyramids that share edges with two equivalent Y(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) and four 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 Y(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-49°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) 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 Y(1)O6F2 hexagonal bipyramids, and edges with four equivalent Na(1)O6F2 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-47°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Na(1) and two equivalent Nb(1) atoms to form distorted ONa2Nb2 trigonal pyramids that share corners with two equivalent F(1)Na2Y2 tetrahedra, corners with four equivalent O(2)Na2Nb2 trigonal pyramids, and  an edgeedge with one F(1)Na2Y2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Y(1), one Ti(1), and one Nb(1) atom. F(1) is bonded to two equivalent Na(1) and two equivalent Y(1) atoms to form FNa2Y2 tetrahedra that share corners with four equivalent F(1)Na2Y2 tetrahedra, corners with two equivalent O(2)Na2Nb2 trigonal pyramids, and  an edgeedge with one O(2)Na2Nb2 trigonal pyramid. is represented by the CIF file [CIF]
data_NaYTiNbO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.311
_cell_length_b   7.311
_cell_length_c   7.311
_cell_angle_alpha   121.649
_cell_angle_beta   117.978
_cell_angle_gamma   90.352
_symmetry_Int_Tables_number   1
_cell_volume   276.742
_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  0.500  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Y  Y2  1  0.500  0.000  0.500  1.0
  Y  Y3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Nb  Nb6  1  0.000  0.500  0.500  1.0
  Nb  Nb7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.921  0.171  0.750  1.0
  O  O9  1  0.319  0.569  0.750  1.0
  O  O10  1  0.936  0.588  0.768  1.0
  O  O11  1  0.320  0.168  0.732  1.0
  O  O12  1  0.936  0.168  0.347  1.0
  O  O13  1  0.320  0.588  0.153  1.0
  O  O14  1  0.079  0.829  0.250  1.0
  O  O15  1  0.681  0.431  0.250  1.0
  O  O16  1  0.064  0.412  0.232  1.0
  O  O17  1  0.680  0.832  0.268  1.0
  O  O18  1  0.064  0.832  0.653  1.0
  O  O19  1  0.680  0.412  0.847  1.0
  F  F20  1  0.633  0.883  0.750  1.0
  F  F21  1  0.367  0.117  0.250  1.0
[/CIF]
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