The compound described by Na3MoO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form distorted NaO4F2 octahedra that share corners with two equivalent Na(1)O4F2 octahedra, corners with four equivalent Na(2)O4F2 pentagonal pyramids, corners with four equivalent Mo(1)O4 tetrahedra, and faces with four equivalent Na(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. In the second Na site, Na(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form distorted NaO4F2 pentagonal pyramids that share corners with two equivalent Na(1)O4F2 octahedra, corners with three equivalent Na(2)O4F2 pentagonal pyramids, corners with four equivalent Mo(1)O4 tetrahedra, edges with two equivalent Na(2)O4F2 pentagonal pyramids, faces with two equivalent Na(1)O4F2 octahedra, and  a faceface with one Na(2)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 71-76°. Mo(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with four equivalent Na(1)O4F2 octahedra and corners with eight equivalent Na(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-67°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Na(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Na(2), and one Mo(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), and one Mo(1) atom to form ONa3Mo tetrahedra that share corners with six equivalent F(1)Na6 octahedra. The corner-sharing octahedral tilt angles range from 11-64°. F(1) is bonded to two equivalent Na(1) and four equivalent Na(2) atoms to form FNa6 octahedra that share corners with six equivalent O(3)Na3Mo tetrahedra and faces with two equivalent F(1)Na6 octahedra. is represented by the CIF card [CIF]
data_Na3MoO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.665
_cell_length_b   7.612
_cell_length_c   13.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   562.375
_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  0.227  0.250  0.607  1.0
  Na  Na1  1  0.727  0.250  0.893  1.0
  Na  Na2  1  0.773  0.750  0.393  1.0
  Na  Na3  1  0.273  0.750  0.107  1.0
  Na  Na4  1  0.230  0.540  0.321  1.0
  Na  Na5  1  0.730  0.960  0.179  1.0
  Na  Na6  1  0.770  0.040  0.679  1.0
  Na  Na7  1  0.270  0.460  0.821  1.0
  Na  Na8  1  0.770  0.460  0.679  1.0
  Na  Na9  1  0.270  0.040  0.821  1.0
  Na  Na10  1  0.230  0.960  0.321  1.0
  Na  Na11  1  0.730  0.540  0.179  1.0
  Mo  Mo12  1  0.709  0.250  0.416  1.0
  Mo  Mo13  1  0.209  0.250  0.084  1.0
  Mo  Mo14  1  0.291  0.750  0.584  1.0
  Mo  Mo15  1  0.791  0.750  0.916  1.0
  O  O16  1  0.824  0.250  0.544  1.0
  O  O17  1  0.324  0.250  0.956  1.0
  O  O18  1  0.176  0.750  0.456  1.0
  O  O19  1  0.676  0.750  0.044  1.0
  O  O20  1  0.811  0.442  0.349  1.0
  O  O21  1  0.311  0.058  0.151  1.0
  O  O22  1  0.189  0.942  0.651  1.0
  O  O23  1  0.689  0.558  0.849  1.0
  O  O24  1  0.189  0.558  0.651  1.0
  O  O25  1  0.689  0.942  0.849  1.0
  O  O26  1  0.811  0.058  0.349  1.0
  O  O27  1  0.311  0.442  0.151  1.0
  O  O28  1  0.390  0.250  0.421  1.0
  O  O29  1  0.890  0.250  0.079  1.0
  O  O30  1  0.610  0.750  0.579  1.0
  O  O31  1  0.110  0.750  0.921  1.0
  F  F32  1  0.502  0.250  0.733  1.0
  F  F33  1  0.002  0.250  0.767  1.0
  F  F34  1  0.498  0.750  0.267  1.0
  F  F35  1  0.998  0.750  0.233  1.0
[/CIF]
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The compound described by Na3MoO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form distorted NaO4F2 octahedra that share corners with two equivalent Na(1)O4F2 octahedra, corners with four equivalent Na(2)O4F2 pentagonal pyramids, corners with four equivalent Mo(1)O4 tetrahedra, and faces with four equivalent Na(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. In the second Na site, Na(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form distorted NaO4F2 pentagonal pyramids that share corners with two equivalent Na(1)O4F2 octahedra, corners with three equivalent Na(2)O4F2 pentagonal pyramids, corners with four equivalent Mo(1)O4 tetrahedra, edges with two equivalent Na(2)O4F2 pentagonal pyramids, faces with two equivalent Na(1)O4F2 octahedra, and  a faceface with one Na(2)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 71-76°. Mo(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with four equivalent Na(1)O4F2 octahedra and corners with eight equivalent Na(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-67°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Na(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Na(2), and one Mo(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), and one Mo(1) atom to form ONa3Mo tetrahedra that share corners with six equivalent F(1)Na6 octahedra. The corner-sharing octahedral tilt angles range from 11-64°. F(1) is bonded to two equivalent Na(1) and four equivalent Na(2) atoms to form FNa6 octahedra that share corners with six equivalent O(3)Na3Mo tetrahedra and faces with two equivalent F(1)Na6 octahedra. is represented by the CIF card [CIF]
data_Na3MoO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.665
_cell_length_b   7.612
_cell_length_c   13.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   562.375
_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  0.227  0.250  0.607  1.0
  Na  Na1  1  0.727  0.250  0.893  1.0
  Na  Na2  1  0.773  0.750  0.393  1.0
  Na  Na3  1  0.273  0.750  0.107  1.0
  Na  Na4  1  0.230  0.540  0.321  1.0
  Na  Na5  1  0.730  0.960  0.179  1.0
  Na  Na6  1  0.770  0.040  0.679  1.0
  Na  Na7  1  0.270  0.460  0.821  1.0
  Na  Na8  1  0.770  0.460  0.679  1.0
  Na  Na9  1  0.270  0.040  0.821  1.0
  Na  Na10  1  0.230  0.960  0.321  1.0
  Na  Na11  1  0.730  0.540  0.179  1.0
  Mo  Mo12  1  0.709  0.250  0.416  1.0
  Mo  Mo13  1  0.209  0.250  0.084  1.0
  Mo  Mo14  1  0.291  0.750  0.584  1.0
  Mo  Mo15  1  0.791  0.750  0.916  1.0
  O  O16  1  0.824  0.250  0.544  1.0
  O  O17  1  0.324  0.250  0.956  1.0
  O  O18  1  0.176  0.750  0.456  1.0
  O  O19  1  0.676  0.750  0.044  1.0
  O  O20  1  0.811  0.442  0.349  1.0
  O  O21  1  0.311  0.058  0.151  1.0
  O  O22  1  0.189  0.942  0.651  1.0
  O  O23  1  0.689  0.558  0.849  1.0
  O  O24  1  0.189  0.558  0.651  1.0
  O  O25  1  0.689  0.942  0.849  1.0
  O  O26  1  0.811  0.058  0.349  1.0
  O  O27  1  0.311  0.442  0.151  1.0
  O  O28  1  0.390  0.250  0.421  1.0
  O  O29  1  0.890  0.250  0.079  1.0
  O  O30  1  0.610  0.750  0.579  1.0
  O  O31  1  0.110  0.750  0.921  1.0
  F  F32  1  0.502  0.250  0.733  1.0
  F  F33  1  0.002  0.250  0.767  1.0
  F  F34  1  0.498  0.750  0.267  1.0
  F  F35  1  0.998  0.750  0.233  1.0
[/CIF]
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