The material structure described by NaH5P2O6 crystallizes in the monoclinic Cc space group. Na(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NaO6 octahedra that share corners with three equivalent P(1)HO3 tetrahedra and corners with three equivalent P(2)HO3 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one O(5) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one O(4) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(3) and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1), one P(1), and one H(3) 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 trigonal planar geometry to one Na(1), one P(1), and one H(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one P(2), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one P(2), and one H(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one P(2), and one H(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaP2H5O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   6.024
_cell_length_c   9.889
_cell_angle_alpha   90.733
_cell_angle_beta   90.002
_cell_angle_gamma   119.686
_symmetry_Int_Tables_number   1
_cell_volume   308.730
_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  0.020  0.005  0.490  1.0
  Na  Na1  1  0.985  0.005  0.990  1.0
  P  P2  1  0.668  0.325  0.097  1.0
  P  P3  1  0.657  0.325  0.597  1.0
  P  P4  1  0.332  0.653  0.899  1.0
  P  P5  1  0.321  0.653  0.399  1.0
  H  H6  1  0.664  0.332  0.956  1.0
  H  H7  1  0.668  0.332  0.456  1.0
  H  H8  1  0.334  0.663  0.041  1.0
  H  H9  1  0.329  0.663  0.541  1.0
  H  H10  1  0.978  0.647  0.232  1.0
  H  H11  1  0.351  0.326  0.230  1.0
  H  H12  1  0.976  0.326  0.730  1.0
  H  H13  1  0.669  0.647  0.732  1.0
  H  H14  1  0.326  0.967  0.776  1.0
  H  H15  1  0.641  0.967  0.276  1.0
  O  O16  1  0.869  0.607  0.139  1.0
  O  O17  1  0.388  0.262  0.136  1.0
  O  O18  1  0.737  0.128  0.143  1.0
  O  O19  1  0.874  0.262  0.636  1.0
  O  O20  1  0.739  0.607  0.639  1.0
  O  O21  1  0.391  0.128  0.643  1.0
  O  O22  1  0.118  0.390  0.854  1.0
  O  O23  1  0.604  0.728  0.852  1.0
  O  O24  1  0.262  0.870  0.865  1.0
  O  O25  1  0.124  0.728  0.352  1.0
  O  O26  1  0.272  0.390  0.354  1.0
  O  O27  1  0.608  0.870  0.365  1.0
[/CIF]
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The material structure described by NaH5P2O6 crystallizes in the monoclinic Cc space group. Na(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NaO6 octahedra that share corners with three equivalent P(1)HO3 tetrahedra and corners with three equivalent P(2)HO3 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-58°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. In the third H site, H(3) is bonded in a linear geometry to one O(1) and one O(5) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(2) and one O(4) atom. In the fifth H site, H(5) is bonded in a linear geometry to one O(3) and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Na(1), one P(1), and one H(3) 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 trigonal planar geometry to one Na(1), one P(1), and one H(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one P(2), and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one P(2), and one H(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one P(2), and one H(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaP2H5O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   6.024
_cell_length_c   9.889
_cell_angle_alpha   90.733
_cell_angle_beta   90.002
_cell_angle_gamma   119.686
_symmetry_Int_Tables_number   1
_cell_volume   308.730
_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  0.020  0.005  0.490  1.0
  Na  Na1  1  0.985  0.005  0.990  1.0
  P  P2  1  0.668  0.325  0.097  1.0
  P  P3  1  0.657  0.325  0.597  1.0
  P  P4  1  0.332  0.653  0.899  1.0
  P  P5  1  0.321  0.653  0.399  1.0
  H  H6  1  0.664  0.332  0.956  1.0
  H  H7  1  0.668  0.332  0.456  1.0
  H  H8  1  0.334  0.663  0.041  1.0
  H  H9  1  0.329  0.663  0.541  1.0
  H  H10  1  0.978  0.647  0.232  1.0
  H  H11  1  0.351  0.326  0.230  1.0
  H  H12  1  0.976  0.326  0.730  1.0
  H  H13  1  0.669  0.647  0.732  1.0
  H  H14  1  0.326  0.967  0.776  1.0
  H  H15  1  0.641  0.967  0.276  1.0
  O  O16  1  0.869  0.607  0.139  1.0
  O  O17  1  0.388  0.262  0.136  1.0
  O  O18  1  0.737  0.128  0.143  1.0
  O  O19  1  0.874  0.262  0.636  1.0
  O  O20  1  0.739  0.607  0.639  1.0
  O  O21  1  0.391  0.128  0.643  1.0
  O  O22  1  0.118  0.390  0.854  1.0
  O  O23  1  0.604  0.728  0.852  1.0
  O  O24  1  0.262  0.870  0.865  1.0
  O  O25  1  0.124  0.728  0.352  1.0
  O  O26  1  0.272  0.390  0.354  1.0
  O  O27  1  0.608  0.870  0.365  1.0
[/CIF]
.