The structure described by NaPHO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one H(1), two equivalent H(2), one O(2), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(4), and two equivalent O(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Na(2) atom. In the second H site, H(2) is bonded in a distorted water-like geometry to two equivalent Na(1) atoms. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(2) and one P(2) atom. In the second O site, O(4) is bonded in a 2-coordinate geometry to one Na(2), one P(1), and one P(2) atom. In the third O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Na(2) and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaPHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.440
_cell_length_b   6.177
_cell_length_c   9.843
_cell_angle_alpha   88.252
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   756.021
_cell_formula_units_Z   8
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  0.075  0.694  0.525  1.0
  Na  Na1  1  0.925  0.306  0.475  1.0
  Na  Na2  1  0.575  0.306  0.975  1.0
  Na  Na3  1  0.425  0.694  0.025  1.0
  Na  Na4  1  0.128  0.941  0.950  1.0
  Na  Na5  1  0.872  0.059  0.050  1.0
  Na  Na6  1  0.628  0.059  0.550  1.0
  Na  Na7  1  0.372  0.941  0.450  1.0
  P  P8  1  0.319  0.457  0.507  1.0
  P  P9  1  0.681  0.543  0.493  1.0
  P  P10  1  0.819  0.543  0.993  1.0
  P  P11  1  0.181  0.457  0.007  1.0
  P  P12  1  0.496  0.599  0.685  1.0
  P  P13  1  0.504  0.401  0.315  1.0
  P  P14  1  0.996  0.401  0.815  1.0
  P  P15  1  0.004  0.599  0.185  1.0
  H  H16  1  0.187  0.951  0.695  1.0
  H  H17  1  0.813  0.049  0.305  1.0
  H  H18  1  0.687  0.049  0.805  1.0
  H  H19  1  0.313  0.951  0.195  1.0
  H  H20  1  0.910  0.939  0.628  1.0
  H  H21  1  0.090  0.061  0.372  1.0
  H  H22  1  0.410  0.061  0.872  1.0
  H  H23  1  0.590  0.939  0.128  1.0
  O  O24  1  0.729  0.762  0.509  1.0
  O  O25  1  0.271  0.238  0.491  1.0
  O  O26  1  0.229  0.238  0.991  1.0
  O  O27  1  0.771  0.762  0.009  1.0
  O  O28  1  0.250  0.656  0.517  1.0
  O  O29  1  0.750  0.344  0.483  1.0
  O  O30  1  0.750  0.344  0.983  1.0
  O  O31  1  0.250  0.656  0.017  1.0
  O  O32  1  0.486  0.824  0.624  1.0
  O  O33  1  0.514  0.176  0.376  1.0
  O  O34  1  0.986  0.176  0.876  1.0
  O  O35  1  0.014  0.824  0.124  1.0
  O  O36  1  0.099  0.525  0.880  1.0
  O  O37  1  0.901  0.475  0.120  1.0
  O  O38  1  0.599  0.475  0.620  1.0
  O  O39  1  0.401  0.525  0.380  1.0
  O  O40  1  0.400  0.441  0.637  1.0
  O  O41  1  0.600  0.559  0.363  1.0
  O  O42  1  0.900  0.559  0.863  1.0
  O  O43  1  0.100  0.441  0.137  1.0
  O  O44  1  0.005  0.433  0.663  1.0
  O  O45  1  0.995  0.567  0.337  1.0
  O  O46  1  0.505  0.567  0.837  1.0
  O  O47  1  0.495  0.433  0.163  1.0
[/CIF]
.
The structure described by NaPHO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted trigonal non-coplanar geometry to one H(1), two equivalent H(2), one O(2), and two equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one H(1), one O(1), one O(2), one O(4), and two equivalent O(3) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing PO4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one Na(2) atom. In the second H site, H(2) is bonded in a distorted water-like geometry to two equivalent Na(1) atoms. There are six inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Na(2) and one P(2) atom. In the second O site, O(4) is bonded in a 2-coordinate geometry to one Na(2), one P(1), and one P(2) atom. In the third O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one P(2) atom. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Na(2) and one P(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaPHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.440
_cell_length_b   6.177
_cell_length_c   9.843
_cell_angle_alpha   88.252
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   756.021
_cell_formula_units_Z   8
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  0.075  0.694  0.525  1.0
  Na  Na1  1  0.925  0.306  0.475  1.0
  Na  Na2  1  0.575  0.306  0.975  1.0
  Na  Na3  1  0.425  0.694  0.025  1.0
  Na  Na4  1  0.128  0.941  0.950  1.0
  Na  Na5  1  0.872  0.059  0.050  1.0
  Na  Na6  1  0.628  0.059  0.550  1.0
  Na  Na7  1  0.372  0.941  0.450  1.0
  P  P8  1  0.319  0.457  0.507  1.0
  P  P9  1  0.681  0.543  0.493  1.0
  P  P10  1  0.819  0.543  0.993  1.0
  P  P11  1  0.181  0.457  0.007  1.0
  P  P12  1  0.496  0.599  0.685  1.0
  P  P13  1  0.504  0.401  0.315  1.0
  P  P14  1  0.996  0.401  0.815  1.0
  P  P15  1  0.004  0.599  0.185  1.0
  H  H16  1  0.187  0.951  0.695  1.0
  H  H17  1  0.813  0.049  0.305  1.0
  H  H18  1  0.687  0.049  0.805  1.0
  H  H19  1  0.313  0.951  0.195  1.0
  H  H20  1  0.910  0.939  0.628  1.0
  H  H21  1  0.090  0.061  0.372  1.0
  H  H22  1  0.410  0.061  0.872  1.0
  H  H23  1  0.590  0.939  0.128  1.0
  O  O24  1  0.729  0.762  0.509  1.0
  O  O25  1  0.271  0.238  0.491  1.0
  O  O26  1  0.229  0.238  0.991  1.0
  O  O27  1  0.771  0.762  0.009  1.0
  O  O28  1  0.250  0.656  0.517  1.0
  O  O29  1  0.750  0.344  0.483  1.0
  O  O30  1  0.750  0.344  0.983  1.0
  O  O31  1  0.250  0.656  0.017  1.0
  O  O32  1  0.486  0.824  0.624  1.0
  O  O33  1  0.514  0.176  0.376  1.0
  O  O34  1  0.986  0.176  0.876  1.0
  O  O35  1  0.014  0.824  0.124  1.0
  O  O36  1  0.099  0.525  0.880  1.0
  O  O37  1  0.901  0.475  0.120  1.0
  O  O38  1  0.599  0.475  0.620  1.0
  O  O39  1  0.401  0.525  0.380  1.0
  O  O40  1  0.400  0.441  0.637  1.0
  O  O41  1  0.600  0.559  0.363  1.0
  O  O42  1  0.900  0.559  0.863  1.0
  O  O43  1  0.100  0.441  0.137  1.0
  O  O44  1  0.005  0.433  0.663  1.0
  O  O45  1  0.995  0.567  0.337  1.0
  O  O46  1  0.505  0.567  0.837  1.0
  O  O47  1  0.495  0.433  0.163  1.0
[/CIF]
.