The compound described by NaNiPO4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.991
_cell_length_b   4.991
_cell_length_c   6.762
_cell_angle_alpha   90.014
_cell_angle_beta   90.014
_cell_angle_gamma   64.906
_symmetry_Int_Tables_number   1
_cell_volume   152.539
_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  0.313  0.313  0.750  1.0
  Na  Na1  1  0.687  0.687  0.250  1.0
  Ni  Ni2  1  1.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  1.000  1.000  1.0
  P  P4  1  0.337  0.337  0.250  1.0
  P  P5  1  0.663  0.663  0.750  1.0
  O  O6  1  0.210  0.686  0.250  1.0
  O  O7  1  0.314  0.790  0.750  1.0
  O  O8  1  0.790  0.314  0.750  1.0
  O  O9  1  0.686  0.210  0.250  1.0
  O  O10  1  0.232  0.232  0.435  1.0
  O  O11  1  0.768  0.768  0.565  1.0
  O  O12  1  0.232  0.232  0.065  1.0
  O  O13  1  0.768  0.768  0.935  1.0
[/CIF]
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The compound described by NaNiPO4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ni(1), and one P(1) atom. is represented by the CIF card [CIF]
data_NaNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.991
_cell_length_b   4.991
_cell_length_c   6.762
_cell_angle_alpha   90.014
_cell_angle_beta   90.014
_cell_angle_gamma   64.906
_symmetry_Int_Tables_number   1
_cell_volume   152.539
_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  0.313  0.313  0.750  1.0
  Na  Na1  1  0.687  0.687  0.250  1.0
  Ni  Ni2  1  1.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  1.000  1.000  1.0
  P  P4  1  0.337  0.337  0.250  1.0
  P  P5  1  0.663  0.663  0.750  1.0
  O  O6  1  0.210  0.686  0.250  1.0
  O  O7  1  0.314  0.790  0.750  1.0
  O  O8  1  0.790  0.314  0.750  1.0
  O  O9  1  0.686  0.210  0.250  1.0
  O  O10  1  0.232  0.232  0.435  1.0
  O  O11  1  0.768  0.768  0.565  1.0
  O  O12  1  0.232  0.232  0.065  1.0
  O  O13  1  0.768  0.768  0.935  1.0
[/CIF]
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