The compound described by Na3PO4 crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the third Na site, Na(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the fourth Na site, Na(2) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second P site, P(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Na(1); four Na(2,2); and one P(1) atom to form a mixture of distorted face, corner, and edge-sharing ONa5P octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF card [CIF]
data_Na3PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.074
_cell_length_c   5.074
_cell_angle_alpha   113.485
_cell_angle_beta   113.485
_cell_angle_gamma   101.711
_symmetry_Int_Tables_number   1
_cell_volume   99.217
_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  0.250  0.750  0.500  1.0
  Na  Na2  1  0.750  0.250  0.500  1.0
  P  P3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.208  0.792  0.000  1.0
  O  O5  1  0.208  0.208  0.416  1.0
  O  O6  1  0.792  0.208  0.000  1.0
  O  O7  1  0.792  0.792  0.584  1.0
[/CIF]
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The compound described by Na3PO4 crystallizes in the tetragonal I4/mmm space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. In the third Na site, Na(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the fourth Na site, Na(2) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second P site, P(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to one Na(1); four Na(2,2); and one P(1) atom to form a mixture of distorted face, corner, and edge-sharing ONa5P octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the CIF card [CIF]
data_Na3PO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.074
_cell_length_c   5.074
_cell_angle_alpha   113.485
_cell_angle_beta   113.485
_cell_angle_gamma   101.711
_symmetry_Int_Tables_number   1
_cell_volume   99.217
_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  0.250  0.750  0.500  1.0
  Na  Na2  1  0.750  0.250  0.500  1.0
  P  P3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.208  0.792  0.000  1.0
  O  O5  1  0.208  0.208  0.416  1.0
  O  O6  1  0.792  0.208  0.000  1.0
  O  O7  1  0.792  0.792  0.584  1.0
[/CIF]
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