The compound described by NaFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with six equivalent Mo(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. 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 three equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Mo(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Na(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_NaFe2(MoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.817
_cell_length_b   5.817
_cell_length_c   8.054
_cell_angle_alpha   67.147
_cell_angle_beta   67.147
_cell_angle_gamma   62.442
_symmetry_Int_Tables_number   1
_cell_volume   215.288
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Mo  Mo3  1  0.424  0.424  0.774  1.0
  Mo  Mo4  1  0.576  0.576  0.226  1.0
  O  O5  1  0.336  0.336  0.608  1.0
  O  O6  1  0.664  0.664  0.392  1.0
  O  O7  1  0.779  0.305  0.749  1.0
  O  O8  1  0.305  0.779  0.749  1.0
  O  O9  1  0.221  0.695  0.251  1.0
  O  O10  1  0.695  0.221  0.251  1.0
  O  O11  1  0.276  0.276  0.998  1.0
  O  O12  1  0.724  0.724  0.002  1.0
  O  O13  1  0.183  0.183  0.425  1.0
  O  O14  1  0.817  0.817  0.575  1.0
[/CIF]
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The compound described by NaFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with six equivalent Mo(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. 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 three equivalent Na(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-68°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Na(1)O6 octahedra, corners with four equivalent Mo(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Na(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_NaFe2(MoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.817
_cell_length_b   5.817
_cell_length_c   8.054
_cell_angle_alpha   67.147
_cell_angle_beta   67.147
_cell_angle_gamma   62.442
_symmetry_Int_Tables_number   1
_cell_volume   215.288
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.500  0.000  0.500  1.0
  Mo  Mo3  1  0.424  0.424  0.774  1.0
  Mo  Mo4  1  0.576  0.576  0.226  1.0
  O  O5  1  0.336  0.336  0.608  1.0
  O  O6  1  0.664  0.664  0.392  1.0
  O  O7  1  0.779  0.305  0.749  1.0
  O  O8  1  0.305  0.779  0.749  1.0
  O  O9  1  0.221  0.695  0.251  1.0
  O  O10  1  0.695  0.221  0.251  1.0
  O  O11  1  0.276  0.276  0.998  1.0
  O  O12  1  0.724  0.724  0.002  1.0
  O  O13  1  0.183  0.183  0.425  1.0
  O  O14  1  0.817  0.817  0.575  1.0
[/CIF]
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