The material described by Na3Fe2Mo5O16 crystallizes in the trigonal P-3m1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(5) and three equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(8) and three equivalent O(3) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(5) and three equivalent O(1) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Mo site, Mo(2) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one O(6), one O(8), and three equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Mo(2)O6 octahedra and corners with three equivalent Mo(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3) and three equivalent Mo(2) atoms. In the second O site, O(7) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the third O site, O(8) is bonded in a linear geometry to one Na(3) and one Mo(3) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Na(4), one Mo(1), and one Fe(1) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Mo(3), and one Fe(2) atom. In the sixth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), two equivalent Mo(2), and one Fe(2) atom. In the seventh O site, O(4) is bonded to one Na(1), two equivalent Mo(2), and one Fe(1) atom to form a mixture of edge and corner-sharing ONaFeMo2 trigonal pyramids. In the eighth O site, O(5) is bonded in a linear geometry to one Na(1) and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Fe2Mo5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.123
_cell_length_c   10.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   348.823
_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
  Fe  Fe0  1  0.000  0.000  0.298  1.0
  Fe  Fe1  1  0.000  0.000  0.702  1.0
  Mo  Mo2  1  0.333  0.667  0.855  1.0
  Mo  Mo3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.667  0.333  0.145  1.0
  Mo  Mo5  1  0.500  0.000  0.500  1.0
  Mo  Mo6  1  0.500  0.500  0.500  1.0
  Na  Na7  1  0.667  0.333  0.773  1.0
  Na  Na8  1  0.333  0.667  0.227  1.0
  Na  Na9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.671  0.836  0.819  1.0
  O  O11  1  0.329  0.164  0.181  1.0
  O  O12  1  0.836  0.164  0.181  1.0
  O  O13  1  0.347  0.174  0.604  1.0
  O  O14  1  0.826  0.653  0.604  1.0
  O  O15  1  0.164  0.836  0.819  1.0
  O  O16  1  0.667  0.333  0.981  1.0
  O  O17  1  0.164  0.329  0.819  1.0
  O  O18  1  0.826  0.174  0.604  1.0
  O  O19  1  0.333  0.667  0.607  1.0
  O  O20  1  0.174  0.347  0.396  1.0
  O  O21  1  0.333  0.667  0.019  1.0
  O  O22  1  0.667  0.333  0.393  1.0
  O  O23  1  0.174  0.826  0.396  1.0
  O  O24  1  0.653  0.826  0.396  1.0
  O  O25  1  0.836  0.671  0.181  1.0
[/CIF]
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The material described by Na3Fe2Mo5O16 crystallizes in the trigonal P-3m1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one O(5) and three equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one O(8) and three equivalent O(3) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(5) and three equivalent O(1) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Mo site, Mo(2) is bonded to one O(6), one O(7), two equivalent O(3), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the third Mo site, Mo(3) is bonded in a 5-coordinate geometry to one O(6), one O(8), and three equivalent O(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Mo(2)O6 octahedra and corners with three equivalent Mo(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3) and three equivalent Mo(2) atoms. In the second O site, O(7) is bonded in a 3-coordinate geometry to three equivalent Mo(2) atoms. In the third O site, O(8) is bonded in a linear geometry to one Na(3) and one Mo(3) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to one Na(4), one Mo(1), and one Fe(1) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Mo(3), and one Fe(2) atom. In the sixth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), two equivalent Mo(2), and one Fe(2) atom. In the seventh O site, O(4) is bonded to one Na(1), two equivalent Mo(2), and one Fe(1) atom to form a mixture of edge and corner-sharing ONaFeMo2 trigonal pyramids. In the eighth O site, O(5) is bonded in a linear geometry to one Na(1) and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3Fe2Mo5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.123
_cell_length_c   10.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   348.823
_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
  Fe  Fe0  1  0.000  0.000  0.298  1.0
  Fe  Fe1  1  0.000  0.000  0.702  1.0
  Mo  Mo2  1  0.333  0.667  0.855  1.0
  Mo  Mo3  1  0.000  0.500  0.500  1.0
  Mo  Mo4  1  0.667  0.333  0.145  1.0
  Mo  Mo5  1  0.500  0.000  0.500  1.0
  Mo  Mo6  1  0.500  0.500  0.500  1.0
  Na  Na7  1  0.667  0.333  0.773  1.0
  Na  Na8  1  0.333  0.667  0.227  1.0
  Na  Na9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.671  0.836  0.819  1.0
  O  O11  1  0.329  0.164  0.181  1.0
  O  O12  1  0.836  0.164  0.181  1.0
  O  O13  1  0.347  0.174  0.604  1.0
  O  O14  1  0.826  0.653  0.604  1.0
  O  O15  1  0.164  0.836  0.819  1.0
  O  O16  1  0.667  0.333  0.981  1.0
  O  O17  1  0.164  0.329  0.819  1.0
  O  O18  1  0.826  0.174  0.604  1.0
  O  O19  1  0.333  0.667  0.607  1.0
  O  O20  1  0.174  0.347  0.396  1.0
  O  O21  1  0.333  0.667  0.019  1.0
  O  O22  1  0.667  0.333  0.393  1.0
  O  O23  1  0.174  0.826  0.396  1.0
  O  O24  1  0.653  0.826  0.396  1.0
  O  O25  1  0.836  0.671  0.181  1.0
[/CIF]
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