The compound described by Na2HPO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Na(2)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with six equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. H(1) is bonded in a distorted linear geometry to one O(1) and one O(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), and one P(1) atom to form distorted corner-sharing ONa3P trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2PHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.984
_cell_length_b   5.514
_cell_length_c   5.523
_cell_angle_alpha   63.609
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.485
_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  0.251  0.750  0.620  1.0
  Na  Na1  1  0.751  0.250  0.380  1.0
  Na  Na2  1  0.008  0.013  0.006  1.0
  Na  Na3  1  0.508  0.987  0.994  1.0
  P  P4  1  0.238  0.388  0.334  1.0
  P  P5  1  0.738  0.612  0.666  1.0
  H  H6  1  0.475  0.455  0.041  1.0
  H  H7  1  0.975  0.545  0.959  1.0
  O  O8  1  0.428  0.298  0.217  1.0
  O  O9  1  0.928  0.702  0.783  1.0
  O  O10  1  0.563  0.698  0.783  1.0
  O  O11  1  0.063  0.302  0.217  1.0
  O  O12  1  0.249  0.697  0.221  1.0
  O  O13  1  0.749  0.303  0.779  1.0
  O  O14  1  0.250  0.233  0.641  1.0
  O  O15  1  0.750  0.767  0.359  1.0
[/CIF]
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The compound described by Na2HPO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NaO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Na(2)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with six equivalent Na(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. H(1) is bonded in a distorted linear geometry to one O(1) and one O(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Na(1), one Na(2), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded to one Na(1), two equivalent Na(2), and one P(1) atom to form distorted corner-sharing ONa3P trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2PHO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.984
_cell_length_b   5.514
_cell_length_c   5.523
_cell_angle_alpha   63.609
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   190.485
_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  0.251  0.750  0.620  1.0
  Na  Na1  1  0.751  0.250  0.380  1.0
  Na  Na2  1  0.008  0.013  0.006  1.0
  Na  Na3  1  0.508  0.987  0.994  1.0
  P  P4  1  0.238  0.388  0.334  1.0
  P  P5  1  0.738  0.612  0.666  1.0
  H  H6  1  0.475  0.455  0.041  1.0
  H  H7  1  0.975  0.545  0.959  1.0
  O  O8  1  0.428  0.298  0.217  1.0
  O  O9  1  0.928  0.702  0.783  1.0
  O  O10  1  0.563  0.698  0.783  1.0
  O  O11  1  0.063  0.302  0.217  1.0
  O  O12  1  0.249  0.697  0.221  1.0
  O  O13  1  0.749  0.303  0.779  1.0
  O  O14  1  0.250  0.233  0.641  1.0
  O  O15  1  0.750  0.767  0.359  1.0
[/CIF]
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