The compound described by Na3Mo is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing NaMo4 cuboctahedra. In the second Na site, Na(2) is bonded in a square co-planar geometry to four equivalent Mo(1) atoms. Mo(1) is bonded to four equivalent Na(2) and eight equivalent Na(1) atoms to form a mixture of face, corner, and edge-sharing MoNa12 cuboctahedra. is represented by the CIF file [CIF]
data_Na3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.074
_cell_length_b   6.074
_cell_length_c   6.074
_cell_angle_alpha   133.489
_cell_angle_beta   133.489
_cell_angle_gamma   67.888
_symmetry_Int_Tables_number   1
_cell_volume   115.943
_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  0.750  0.250  0.500  1.0
  Na  Na1  1  0.250  0.750  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Na3Mo is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing NaMo4 cuboctahedra. In the second Na site, Na(2) is bonded in a square co-planar geometry to four equivalent Mo(1) atoms. Mo(1) is bonded to four equivalent Na(2) and eight equivalent Na(1) atoms to form a mixture of face, corner, and edge-sharing MoNa12 cuboctahedra. is represented by the CIF file [CIF]
data_Na3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.074
_cell_length_b   6.074
_cell_length_c   6.074
_cell_angle_alpha   133.489
_cell_angle_beta   133.489
_cell_angle_gamma   67.888
_symmetry_Int_Tables_number   1
_cell_volume   115.943
_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  0.750  0.250  0.500  1.0
  Na  Na1  1  0.250  0.750  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.000  1.0
[/CIF]
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