The compound described by Na3MoO3F3 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form distorted NaO3F3 pentagonal pyramids that share corners with three equivalent Mo(1)O3F3 octahedra, corners with six equivalent Na(3)O3F3 pentagonal pyramids, edges with three equivalent Na(2)O3F3 octahedra, and  a faceface with one Mo(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Na site, Na(2) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form NaO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra, corners with three equivalent Na(3)O3F3 pentagonal pyramids, edges with three equivalent Na(1)O3F3 pentagonal pyramids, and  a faceface with one Na(3)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-39°. In the third Na site, Na(3) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form distorted NaO3F3 pentagonal pyramids that share corners with three equivalent Na(2)O3F3 octahedra, corners with six equivalent Na(1)O3F3 pentagonal pyramids, edges with three equivalent Mo(1)O3F3 octahedra, and  a faceface with one Na(2)O3F3 octahedra. The corner-sharing octahedral tilt angles are 72°. Mo(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form distorted MoO3F3 octahedra that share corners with six equivalent Na(2)O3F3 octahedra, corners with three equivalent Na(1)O3F3 pentagonal pyramids, edges with three equivalent Na(3)O3F3 pentagonal pyramids, and  a faceface with one Na(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-39°. O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Mo(1) atom. F(1) is bonded to one Na(1), one Na(2), one Na(3), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing FNa3Mo trigonal pyramids. is represented by the CIF file [CIF]
data_Na3Mo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.806
_cell_length_b   5.806
_cell_length_c   5.806
_cell_angle_alpha   57.293
_cell_angle_beta   57.293
_cell_angle_gamma   57.293
_symmetry_Int_Tables_number   1
_cell_volume   129.776
_cell_formula_units_Z   1
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  0.774  0.774  0.774  1.0
  Na  Na1  1  0.490  0.490  0.490  1.0
  Na  Na2  1  0.272  0.272  0.272  1.0
  Mo  Mo3  1  1.000  1.000  1.000  1.0
  O  O4  1  0.311  0.745  0.094  1.0
  O  O5  1  0.094  0.311  0.745  1.0
  O  O6  1  0.745  0.094  0.311  1.0
  F  F7  1  0.640  0.176  0.871  1.0
  F  F8  1  0.176  0.871  0.640  1.0
  F  F9  1  0.871  0.640  0.176  1.0
[/CIF]
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The compound described by Na3MoO3F3 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form distorted NaO3F3 pentagonal pyramids that share corners with three equivalent Mo(1)O3F3 octahedra, corners with six equivalent Na(3)O3F3 pentagonal pyramids, edges with three equivalent Na(2)O3F3 octahedra, and  a faceface with one Mo(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second Na site, Na(2) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form NaO3F3 octahedra that share corners with six equivalent Mo(1)O3F3 octahedra, corners with three equivalent Na(3)O3F3 pentagonal pyramids, edges with three equivalent Na(1)O3F3 pentagonal pyramids, and  a faceface with one Na(3)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-39°. In the third Na site, Na(3) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form distorted NaO3F3 pentagonal pyramids that share corners with three equivalent Na(2)O3F3 octahedra, corners with six equivalent Na(1)O3F3 pentagonal pyramids, edges with three equivalent Mo(1)O3F3 octahedra, and  a faceface with one Na(2)O3F3 octahedra. The corner-sharing octahedral tilt angles are 72°. Mo(1) is bonded to three equivalent O(1) and three equivalent F(1) atoms to form distorted MoO3F3 octahedra that share corners with six equivalent Na(2)O3F3 octahedra, corners with three equivalent Na(1)O3F3 pentagonal pyramids, edges with three equivalent Na(3)O3F3 pentagonal pyramids, and  a faceface with one Na(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-39°. O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Mo(1) atom. F(1) is bonded to one Na(1), one Na(2), one Na(3), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing FNa3Mo trigonal pyramids. is represented by the CIF file [CIF]
data_Na3Mo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.806
_cell_length_b   5.806
_cell_length_c   5.806
_cell_angle_alpha   57.293
_cell_angle_beta   57.293
_cell_angle_gamma   57.293
_symmetry_Int_Tables_number   1
_cell_volume   129.776
_cell_formula_units_Z   1
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  0.774  0.774  0.774  1.0
  Na  Na1  1  0.490  0.490  0.490  1.0
  Na  Na2  1  0.272  0.272  0.272  1.0
  Mo  Mo3  1  1.000  1.000  1.000  1.0
  O  O4  1  0.311  0.745  0.094  1.0
  O  O5  1  0.094  0.311  0.745  1.0
  O  O6  1  0.745  0.094  0.311  1.0
  F  F7  1  0.640  0.176  0.871  1.0
  F  F8  1  0.176  0.871  0.640  1.0
  F  F9  1  0.871  0.640  0.176  1.0
[/CIF]
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