The compound described by Na3MoO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra, corners with four equivalent Na(2)O4 tetrahedra, and corners with four equivalent Mo(1)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra and corners with eight equivalent Na(1)O4 tetrahedra. Mo(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MoO4 tetrahedra that share corners with four equivalent Na(2)O4 tetrahedra and corners with eight equivalent Na(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Mo(1) atom. In the second O site, O(2) is bonded to one Na(2), two equivalent Na(1), and one Mo(1) atom to form corner-sharing ONa3Mo trigonal pyramids. In the third O site, O(3) is bonded to one Na(2), two equivalent Na(1), and one Mo(1) atom to form corner-sharing ONa3Mo tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3MoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.502
_cell_length_b   5.930
_cell_length_c   7.506
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   244.885
_cell_formula_units_Z   2
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  0.505  0.836  0.257  1.0
  Na  Na1  1  0.005  0.164  0.243  1.0
  Na  Na2  1  0.005  0.164  0.757  1.0
  Na  Na3  1  0.505  0.836  0.743  1.0
  Na  Na4  1  0.492  0.348  1.000  1.0
  Na  Na5  1  0.992  0.652  0.500  1.0
  Mo  Mo6  1  0.017  0.670  0.000  1.0
  Mo  Mo7  1  0.517  0.330  0.500  1.0
  O  O8  1  0.921  0.786  0.216  1.0
  O  O9  1  0.421  0.214  0.284  1.0
  O  O10  1  0.421  0.214  0.716  1.0
  O  O11  1  0.921  0.786  0.784  1.0
  O  O12  1  0.344  0.722  0.000  1.0
  O  O13  1  0.844  0.278  0.500  1.0
  O  O14  1  0.907  0.378  0.000  1.0
  O  O15  1  0.407  0.622  0.500  1.0
[/CIF]
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The compound described by Na3MoO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra, corners with four equivalent Na(2)O4 tetrahedra, and corners with four equivalent Mo(1)O4 tetrahedra. In the second Na site, Na(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form NaO4 tetrahedra that share corners with four equivalent Mo(1)O4 tetrahedra and corners with eight equivalent Na(1)O4 tetrahedra. Mo(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MoO4 tetrahedra that share corners with four equivalent Na(2)O4 tetrahedra and corners with eight equivalent Na(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(2), two equivalent Na(1), and one Mo(1) atom. In the second O site, O(2) is bonded to one Na(2), two equivalent Na(1), and one Mo(1) atom to form corner-sharing ONa3Mo trigonal pyramids. In the third O site, O(3) is bonded to one Na(2), two equivalent Na(1), and one Mo(1) atom to form corner-sharing ONa3Mo tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3MoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.502
_cell_length_b   5.930
_cell_length_c   7.506
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   244.885
_cell_formula_units_Z   2
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  0.505  0.836  0.257  1.0
  Na  Na1  1  0.005  0.164  0.243  1.0
  Na  Na2  1  0.005  0.164  0.757  1.0
  Na  Na3  1  0.505  0.836  0.743  1.0
  Na  Na4  1  0.492  0.348  1.000  1.0
  Na  Na5  1  0.992  0.652  0.500  1.0
  Mo  Mo6  1  0.017  0.670  0.000  1.0
  Mo  Mo7  1  0.517  0.330  0.500  1.0
  O  O8  1  0.921  0.786  0.216  1.0
  O  O9  1  0.421  0.214  0.284  1.0
  O  O10  1  0.421  0.214  0.716  1.0
  O  O11  1  0.921  0.786  0.784  1.0
  O  O12  1  0.344  0.722  0.000  1.0
  O  O13  1  0.844  0.278  0.500  1.0
  O  O14  1  0.907  0.378  0.000  1.0
  O  O15  1  0.407  0.622  0.500  1.0
[/CIF]
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