The compound described by NaPHO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form distorted NaO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Na(1)O5 square pyramid. In the second Na site, Na(2) is bonded in a distorted L-shaped geometry to one H(1), two equivalent H(2), one O(2), and one O(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Na(1)O5 square pyramids and corners with two equivalent P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O5 square pyramids and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Na(2) atom. In the second H site, H(2) is bonded in a 2-coordinate geometry to two equivalent Na(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Na(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_NaPHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.577
_cell_length_b   6.772
_cell_length_c   9.493
_cell_angle_alpha   93.460
_cell_angle_beta   102.959
_cell_angle_gamma   108.005
_symmetry_Int_Tables_number   1
_cell_volume   388.034
_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  0.061  0.669  0.370  1.0
  Na  Na1  1  0.939  0.331  0.630  1.0
  Na  Na2  1  0.264  0.928  0.125  1.0
  Na  Na3  1  0.736  0.072  0.875  1.0
  P  P4  1  0.257  0.237  0.408  1.0
  P  P5  1  0.743  0.763  0.592  1.0
  P  P6  1  0.517  0.606  0.282  1.0
  P  P7  1  0.483  0.395  0.718  1.0
  H  H8  1  0.157  0.256  0.004  1.0
  H  H9  1  0.843  0.744  0.996  1.0
  H  H10  1  0.691  0.162  0.153  1.0
  H  H11  1  0.309  0.838  0.847  1.0
  O  O12  1  0.405  0.228  0.568  1.0
  O  O13  1  0.595  0.772  0.432  1.0
  O  O14  1  0.312  0.639  0.195  1.0
  O  O15  1  0.688  0.361  0.805  1.0
  O  O16  1  0.292  0.381  0.782  1.0
  O  O17  1  0.708  0.619  0.218  1.0
  O  O18  1  0.178  0.021  0.324  1.0
  O  O19  1  0.822  0.979  0.676  1.0
  O  O20  1  0.094  0.346  0.422  1.0
  O  O21  1  0.906  0.654  0.578  1.0
  O  O22  1  0.450  0.376  0.338  1.0
  O  O23  1  0.550  0.624  0.662  1.0
[/CIF]
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The compound described by NaPHO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form distorted NaO5 square pyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Na(1)O5 square pyramid. In the second Na site, Na(2) is bonded in a distorted L-shaped geometry to one H(1), two equivalent H(2), one O(2), and one O(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Na(1)O5 square pyramids and corners with two equivalent P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Na(1)O5 square pyramids and corners with two equivalent P(1)O4 tetrahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one Na(2) atom. In the second H site, H(2) is bonded in a 2-coordinate geometry to two equivalent Na(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Na(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_NaPHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.577
_cell_length_b   6.772
_cell_length_c   9.493
_cell_angle_alpha   93.460
_cell_angle_beta   102.959
_cell_angle_gamma   108.005
_symmetry_Int_Tables_number   1
_cell_volume   388.034
_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  0.061  0.669  0.370  1.0
  Na  Na1  1  0.939  0.331  0.630  1.0
  Na  Na2  1  0.264  0.928  0.125  1.0
  Na  Na3  1  0.736  0.072  0.875  1.0
  P  P4  1  0.257  0.237  0.408  1.0
  P  P5  1  0.743  0.763  0.592  1.0
  P  P6  1  0.517  0.606  0.282  1.0
  P  P7  1  0.483  0.395  0.718  1.0
  H  H8  1  0.157  0.256  0.004  1.0
  H  H9  1  0.843  0.744  0.996  1.0
  H  H10  1  0.691  0.162  0.153  1.0
  H  H11  1  0.309  0.838  0.847  1.0
  O  O12  1  0.405  0.228  0.568  1.0
  O  O13  1  0.595  0.772  0.432  1.0
  O  O14  1  0.312  0.639  0.195  1.0
  O  O15  1  0.688  0.361  0.805  1.0
  O  O16  1  0.292  0.381  0.782  1.0
  O  O17  1  0.708  0.619  0.218  1.0
  O  O18  1  0.178  0.021  0.324  1.0
  O  O19  1  0.822  0.979  0.676  1.0
  O  O20  1  0.094  0.346  0.422  1.0
  O  O21  1  0.906  0.654  0.578  1.0
  O  O22  1  0.450  0.376  0.338  1.0
  O  O23  1  0.550  0.624  0.662  1.0
[/CIF]
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