The material structure described by Na3VO4 is beta beryllia-derived structured and crystallizes in the tetragonal I-42m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with four equivalent V(1)O4 tetrahedra and corners with eight equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to four 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 V(1)O4 tetrahedra. V(1) is bonded to four equivalent O(1) atoms to form VO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Na(2)O4 tetrahedra. O(1) is bonded to one Na(1), two equivalent Na(2), and one V(1) atom to form distorted corner-sharing ONa3V tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3VO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.880
_cell_length_b   5.880
_cell_length_c   5.880
_cell_angle_alpha   129.781
_cell_angle_beta   129.781
_cell_angle_gamma   73.757
_symmetry_Int_Tables_number   1
_cell_volume   117.134
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.750  0.250  0.500  1.0
  Na  Na2  1  0.250  0.750  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.694  0.096  0.000  1.0
  O  O5  1  0.306  0.306  0.401  1.0
  O  O6  1  0.904  0.904  0.599  1.0
  O  O7  1  0.096  0.694  0.000  1.0
[/CIF]
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The material structure described by Na3VO4 is beta beryllia-derived structured and crystallizes in the tetragonal I-42m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent O(1) atoms to form distorted NaO4 tetrahedra that share corners with four equivalent V(1)O4 tetrahedra and corners with eight equivalent Na(2)O4 tetrahedra. In the second Na site, Na(2) is bonded to four 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 V(1)O4 tetrahedra. V(1) is bonded to four equivalent O(1) atoms to form VO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Na(2)O4 tetrahedra. O(1) is bonded to one Na(1), two equivalent Na(2), and one V(1) atom to form distorted corner-sharing ONa3V tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3VO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.880
_cell_length_b   5.880
_cell_length_c   5.880
_cell_angle_alpha   129.781
_cell_angle_beta   129.781
_cell_angle_gamma   73.757
_symmetry_Int_Tables_number   1
_cell_volume   117.134
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.750  0.250  0.500  1.0
  Na  Na2  1  0.250  0.750  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.694  0.096  0.000  1.0
  O  O5  1  0.306  0.306  0.401  1.0
  O  O6  1  0.904  0.904  0.599  1.0
  O  O7  1  0.096  0.694  0.000  1.0
[/CIF]
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