The material described by Na3MgMo(OF)3 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted NaO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, edges with three equivalent Na(2)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted NaO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, edges with three equivalent Na(1)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. Mg(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form MgO3F3 octahedra that share corners with three equivalent Na(1)O3F3 octahedra, corners with three equivalent Na(2)O3F3 octahedra,  a faceface with one Na(1)O3F3 octahedra, and  a faceface with one Na(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. Mo(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one F(1), and one F(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom to form distorted ONa3MgMo trigonal bipyramids that share  a cornercorner with one F(2)Na3MgMo trigonal bipyramid and edges with two equivalent F(2)Na3MgMo trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom. In the second F site, F(2) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom to form distorted FNa3MgMo trigonal bipyramids that share  a cornercorner with one O(2)Na3MgMo trigonal bipyramid and edges with two equivalent O(2)Na3MgMo trigonal bipyramids. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Mg(1) atom. is represented by the CIF file [CIF]
data_Na3MgMo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.512
_cell_length_b   6.408
_cell_length_c   6.325
_cell_angle_alpha   52.417
_cell_angle_beta   51.188
_cell_angle_gamma   50.972
_symmetry_Int_Tables_number   1
_cell_volume   149.318
_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  0.807  0.809  0.823  1.0
  Na  Na1  1  0.460  0.451  0.457  1.0
  Na  Na2  1  0.274  0.276  0.274  1.0
  Mg  Mg3  1  0.651  0.629  0.639  1.0
  Mo  Mo4  1  0.023  0.011  0.001  1.0
  O  O5  1  0.399  0.733  0.007  1.0
  O  O6  1  0.027  0.385  0.711  1.0
  O  O7  1  0.723  0.014  0.367  1.0
  F  F8  1  0.600  0.260  0.834  1.0
  F  F9  1  0.227  0.858  0.644  1.0
  F  F10  1  0.829  0.584  0.263  1.0
[/CIF]
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The material described by Na3MgMo(OF)3 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted NaO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, edges with three equivalent Na(2)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. In the second Na site, Na(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted NaO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, edges with three equivalent Na(1)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. Mg(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form MgO3F3 octahedra that share corners with three equivalent Na(1)O3F3 octahedra, corners with three equivalent Na(2)O3F3 octahedra,  a faceface with one Na(1)O3F3 octahedra, and  a faceface with one Na(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 35-52°. Mo(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one F(1), and one F(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom. In the second O site, O(2) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom to form distorted ONa3MgMo trigonal bipyramids that share  a cornercorner with one F(2)Na3MgMo trigonal bipyramid and edges with two equivalent F(2)Na3MgMo trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom. In the second F site, F(2) is bonded to one Na(1), one Na(2), one Na(3), one Mg(1), and one Mo(1) atom to form distorted FNa3MgMo trigonal bipyramids that share  a cornercorner with one O(2)Na3MgMo trigonal bipyramid and edges with two equivalent O(2)Na3MgMo trigonal bipyramids. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Mg(1) atom. is represented by the CIF file [CIF]
data_Na3MgMo(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.512
_cell_length_b   6.408
_cell_length_c   6.325
_cell_angle_alpha   52.417
_cell_angle_beta   51.188
_cell_angle_gamma   50.972
_symmetry_Int_Tables_number   1
_cell_volume   149.318
_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  0.807  0.809  0.823  1.0
  Na  Na1  1  0.460  0.451  0.457  1.0
  Na  Na2  1  0.274  0.276  0.274  1.0
  Mg  Mg3  1  0.651  0.629  0.639  1.0
  Mo  Mo4  1  0.023  0.011  0.001  1.0
  O  O5  1  0.399  0.733  0.007  1.0
  O  O6  1  0.027  0.385  0.711  1.0
  O  O7  1  0.723  0.014  0.367  1.0
  F  F8  1  0.600  0.260  0.834  1.0
  F  F9  1  0.227  0.858  0.644  1.0
  F  F10  1  0.829  0.584  0.263  1.0
[/CIF]
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