The crystal structure described by NaNiP2HO7 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 3-coordinate geometry to one O(4), one O(5), and two equivalent O(6) atoms. Ni(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-59°. H(1) is bonded in a linear geometry to one O(3) and one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ni(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(1), one P(2), and one H(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. is represented by the CIF file [CIF]
data_NaNiP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.532
_cell_length_b   6.544
_cell_length_c   6.641
_cell_angle_alpha   95.828
_cell_angle_beta   112.343
_cell_angle_gamma   88.494
_symmetry_Int_Tables_number   1
_cell_volume   261.184
_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  0.231  0.118  0.245  1.0
  Na  Na1  1  0.769  0.882  0.755  1.0
  Ni  Ni2  1  0.712  0.359  0.110  1.0
  Ni  Ni3  1  0.288  0.641  0.890  1.0
  P  P4  1  0.168  0.619  0.364  1.0
  P  P5  1  0.832  0.381  0.636  1.0
  P  P6  1  0.744  0.857  0.216  1.0
  P  P7  1  0.256  0.143  0.784  1.0
  H  H8  1  0.453  0.802  0.308  1.0
  H  H9  1  0.547  0.198  0.692  1.0
  O  O10  1  0.636  0.670  0.050  1.0
  O  O11  1  0.364  0.330  0.950  1.0
  O  O12  1  0.986  0.793  0.374  1.0
  O  O13  1  0.014  0.207  0.626  1.0
  O  O14  1  0.278  0.708  0.219  1.0
  O  O15  1  0.722  0.292  0.781  1.0
  O  O16  1  0.044  0.421  0.248  1.0
  O  O17  1  0.956  0.579  0.752  1.0
  O  O18  1  0.617  0.907  0.370  1.0
  O  O19  1  0.383  0.093  0.630  1.0
  O  O20  1  0.776  0.040  0.106  1.0
  O  O21  1  0.224  0.960  0.894  1.0
  O  O22  1  0.328  0.615  0.597  1.0
  O  O23  1  0.672  0.385  0.403  1.0
[/CIF]
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The crystal structure described by NaNiP2HO7 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 3-coordinate geometry to one O(4), one O(5), and two equivalent O(6) atoms. Ni(1) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(1) atoms to form NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-59°. H(1) is bonded in a linear geometry to one O(3) and one O(5) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ni(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Ni(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(1), one P(2), and one H(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ni(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one P(1) atom. is represented by the CIF file [CIF]
data_NaNiP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.532
_cell_length_b   6.544
_cell_length_c   6.641
_cell_angle_alpha   95.828
_cell_angle_beta   112.343
_cell_angle_gamma   88.494
_symmetry_Int_Tables_number   1
_cell_volume   261.184
_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  0.231  0.118  0.245  1.0
  Na  Na1  1  0.769  0.882  0.755  1.0
  Ni  Ni2  1  0.712  0.359  0.110  1.0
  Ni  Ni3  1  0.288  0.641  0.890  1.0
  P  P4  1  0.168  0.619  0.364  1.0
  P  P5  1  0.832  0.381  0.636  1.0
  P  P6  1  0.744  0.857  0.216  1.0
  P  P7  1  0.256  0.143  0.784  1.0
  H  H8  1  0.453  0.802  0.308  1.0
  H  H9  1  0.547  0.198  0.692  1.0
  O  O10  1  0.636  0.670  0.050  1.0
  O  O11  1  0.364  0.330  0.950  1.0
  O  O12  1  0.986  0.793  0.374  1.0
  O  O13  1  0.014  0.207  0.626  1.0
  O  O14  1  0.278  0.708  0.219  1.0
  O  O15  1  0.722  0.292  0.781  1.0
  O  O16  1  0.044  0.421  0.248  1.0
  O  O17  1  0.956  0.579  0.752  1.0
  O  O18  1  0.617  0.907  0.370  1.0
  O  O19  1  0.383  0.093  0.630  1.0
  O  O20  1  0.776  0.040  0.106  1.0
  O  O21  1  0.224  0.960  0.894  1.0
  O  O22  1  0.328  0.615  0.597  1.0
  O  O23  1  0.672  0.385  0.403  1.0
[/CIF]
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