The material described by NaPH4O5 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Na(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(4) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one P(1), and one H(4) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one P(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one P(1), one H(2), and one H(4) atom. is represented by the CIF file [CIF]
data_NaPH4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.557
_cell_length_b   7.646
_cell_length_c   7.877
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   455.136
_cell_formula_units_Z   4
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  0.983  0.504  0.486  1.0
  Na  Na1  1  0.483  0.996  0.986  1.0
  Na  Na2  1  0.983  0.004  0.014  1.0
  Na  Na3  1  0.483  0.496  0.514  1.0
  P  P4  1  0.745  0.380  0.879  1.0
  P  P5  1  0.245  0.120  0.379  1.0
  P  P6  1  0.745  0.880  0.621  1.0
  P  P7  1  0.245  0.620  0.121  1.0
  H  H8  1  0.212  0.190  0.728  1.0
  H  H9  1  0.712  0.810  0.272  1.0
  H  H10  1  0.341  0.784  0.339  1.0
  H  H11  1  0.341  0.284  0.161  1.0
  H  H12  1  0.228  0.277  0.905  1.0
  H  H13  1  0.712  0.310  0.228  1.0
  H  H14  1  0.728  0.223  0.405  1.0
  H  H15  1  0.464  0.948  0.603  1.0
  H  H16  1  0.728  0.723  0.095  1.0
  H  H17  1  0.964  0.552  0.103  1.0
  H  H18  1  0.212  0.690  0.772  1.0
  H  H19  1  0.964  0.052  0.397  1.0
  H  H20  1  0.841  0.716  0.839  1.0
  H  H21  1  0.228  0.777  0.595  1.0
  H  H22  1  0.841  0.216  0.661  1.0
  H  H23  1  0.464  0.448  0.897  1.0
  O  O24  1  0.235  0.773  0.000  1.0
  O  O25  1  0.056  0.571  0.197  1.0
  O  O26  1  0.212  0.162  0.851  1.0
  O  O27  1  0.856  0.838  0.787  1.0
  O  O28  1  0.735  0.227  1.000  1.0
  O  O29  1  0.827  0.048  0.546  1.0
  O  O30  1  0.712  0.338  0.351  1.0
  O  O31  1  0.056  0.071  0.303  1.0
  O  O32  1  0.712  0.838  0.149  1.0
  O  O33  1  0.235  0.273  0.500  1.0
  O  O34  1  0.327  0.952  0.454  1.0
  O  O35  1  0.735  0.727  0.500  1.0
  O  O36  1  0.827  0.548  0.954  1.0
  O  O37  1  0.856  0.338  0.713  1.0
  O  O38  1  0.556  0.929  0.697  1.0
  O  O39  1  0.356  0.162  0.213  1.0
  O  O40  1  0.556  0.429  0.803  1.0
  O  O41  1  0.212  0.662  0.649  1.0
  O  O42  1  0.356  0.662  0.287  1.0
  O  O43  1  0.327  0.452  0.046  1.0
[/CIF]
.
The material described by NaPH4O5 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted NaO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Na(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(4) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(3) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Na(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one P(1), and one H(4) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one P(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one P(1), one H(2), and one H(4) atom. is represented by the CIF file [CIF]
data_NaPH4O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.557
_cell_length_b   7.646
_cell_length_c   7.877
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   455.136
_cell_formula_units_Z   4
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  0.983  0.504  0.486  1.0
  Na  Na1  1  0.483  0.996  0.986  1.0
  Na  Na2  1  0.983  0.004  0.014  1.0
  Na  Na3  1  0.483  0.496  0.514  1.0
  P  P4  1  0.745  0.380  0.879  1.0
  P  P5  1  0.245  0.120  0.379  1.0
  P  P6  1  0.745  0.880  0.621  1.0
  P  P7  1  0.245  0.620  0.121  1.0
  H  H8  1  0.212  0.190  0.728  1.0
  H  H9  1  0.712  0.810  0.272  1.0
  H  H10  1  0.341  0.784  0.339  1.0
  H  H11  1  0.341  0.284  0.161  1.0
  H  H12  1  0.228  0.277  0.905  1.0
  H  H13  1  0.712  0.310  0.228  1.0
  H  H14  1  0.728  0.223  0.405  1.0
  H  H15  1  0.464  0.948  0.603  1.0
  H  H16  1  0.728  0.723  0.095  1.0
  H  H17  1  0.964  0.552  0.103  1.0
  H  H18  1  0.212  0.690  0.772  1.0
  H  H19  1  0.964  0.052  0.397  1.0
  H  H20  1  0.841  0.716  0.839  1.0
  H  H21  1  0.228  0.777  0.595  1.0
  H  H22  1  0.841  0.216  0.661  1.0
  H  H23  1  0.464  0.448  0.897  1.0
  O  O24  1  0.235  0.773  0.000  1.0
  O  O25  1  0.056  0.571  0.197  1.0
  O  O26  1  0.212  0.162  0.851  1.0
  O  O27  1  0.856  0.838  0.787  1.0
  O  O28  1  0.735  0.227  1.000  1.0
  O  O29  1  0.827  0.048  0.546  1.0
  O  O30  1  0.712  0.338  0.351  1.0
  O  O31  1  0.056  0.071  0.303  1.0
  O  O32  1  0.712  0.838  0.149  1.0
  O  O33  1  0.235  0.273  0.500  1.0
  O  O34  1  0.327  0.952  0.454  1.0
  O  O35  1  0.735  0.727  0.500  1.0
  O  O36  1  0.827  0.548  0.954  1.0
  O  O37  1  0.856  0.338  0.713  1.0
  O  O38  1  0.556  0.929  0.697  1.0
  O  O39  1  0.356  0.162  0.213  1.0
  O  O40  1  0.556  0.429  0.803  1.0
  O  O41  1  0.212  0.662  0.649  1.0
  O  O42  1  0.356  0.662  0.287  1.0
  O  O43  1  0.327  0.452  0.046  1.0
[/CIF]
.