The crystal structure described by Na2Ni3P2(HO5)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 8-coordinate geometry to one H(1), one O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with four equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. P(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. H(1) is bonded in a single-bond geometry to one Na(1) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Ni(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Ni(1), one Ni(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ni(1), two equivalent Ni(2), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Na(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Na2Ni3P2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.985
_cell_length_b   5.743
_cell_length_c   7.788
_cell_angle_alpha   111.636
_cell_angle_beta   102.932
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.151
_cell_formula_units_Z   1
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  0.284  0.235  0.470  1.0
  Na  Na1  1  0.716  0.765  0.530  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.732  0.000  1.0
  Ni  Ni4  1  0.500  0.268  0.000  1.0
  P  P5  1  0.904  0.376  0.752  1.0
  P  P6  1  0.096  0.624  0.248  1.0
  H  H7  1  0.752  0.140  0.280  1.0
  H  H8  1  0.248  0.860  0.720  1.0
  O  O9  1  0.771  0.593  0.186  1.0
  O  O10  1  0.229  0.407  0.814  1.0
  O  O11  1  0.217  0.812  0.174  1.0
  O  O12  1  0.217  0.362  0.174  1.0
  O  O13  1  0.783  0.188  0.826  1.0
  O  O14  1  0.783  0.638  0.826  1.0
  O  O15  1  0.711  0.071  0.141  1.0
  O  O16  1  0.289  0.929  0.859  1.0
  O  O17  1  0.809  0.267  0.534  1.0
  O  O18  1  0.191  0.733  0.466  1.0
[/CIF]
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The crystal structure described by Na2Ni3P2(HO5)2 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in a 8-coordinate geometry to one H(1), one O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with four equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. P(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. H(1) is bonded in a single-bond geometry to one Na(1) and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Ni(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), one Ni(1), one Ni(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ni(1), two equivalent Ni(2), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to four equivalent Na(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Na2Ni3P2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.985
_cell_length_b   5.743
_cell_length_c   7.788
_cell_angle_alpha   111.636
_cell_angle_beta   102.932
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.151
_cell_formula_units_Z   1
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  0.284  0.235  0.470  1.0
  Na  Na1  1  0.716  0.765  0.530  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.500  0.732  0.000  1.0
  Ni  Ni4  1  0.500  0.268  0.000  1.0
  P  P5  1  0.904  0.376  0.752  1.0
  P  P6  1  0.096  0.624  0.248  1.0
  H  H7  1  0.752  0.140  0.280  1.0
  H  H8  1  0.248  0.860  0.720  1.0
  O  O9  1  0.771  0.593  0.186  1.0
  O  O10  1  0.229  0.407  0.814  1.0
  O  O11  1  0.217  0.812  0.174  1.0
  O  O12  1  0.217  0.362  0.174  1.0
  O  O13  1  0.783  0.188  0.826  1.0
  O  O14  1  0.783  0.638  0.826  1.0
  O  O15  1  0.711  0.071  0.141  1.0
  O  O16  1  0.289  0.929  0.859  1.0
  O  O17  1  0.809  0.267  0.534  1.0
  O  O18  1  0.191  0.733  0.466  1.0
[/CIF]
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