The material described by LiNiPO4 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.732
_cell_length_b   5.927
_cell_length_c   10.144
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   284.492
_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
  Li  Li0  1  0.498  0.750  0.249  1.0
  Li  Li1  1  0.502  0.250  0.251  1.0
  Li  Li2  1  0.002  0.250  0.749  1.0
  Li  Li3  1  0.998  0.750  0.751  1.0
  Ni  Ni4  1  0.018  0.501  0.474  1.0
  Ni  Ni5  1  0.482  0.499  0.974  1.0
  Ni  Ni6  1  0.982  0.001  0.026  1.0
  Ni  Ni7  1  0.518  0.999  0.526  1.0
  P  P8  1  0.917  0.501  0.156  1.0
  P  P9  1  0.083  0.001  0.344  1.0
  P  P10  1  0.583  0.499  0.656  1.0
  P  P11  1  0.417  0.999  0.844  1.0
  O  O12  1  0.775  0.708  0.085  1.0
  O  O13  1  0.225  0.208  0.416  1.0
  O  O14  1  0.725  0.292  0.585  1.0
  O  O15  1  0.275  0.792  0.916  1.0
  O  O16  1  0.776  0.294  0.085  1.0
  O  O17  1  0.224  0.793  0.415  1.0
  O  O18  1  0.724  0.706  0.585  1.0
  O  O19  1  0.276  0.207  0.915  1.0
  O  O20  1  0.241  0.501  0.150  1.0
  O  O21  1  0.759  0.001  0.350  1.0
  O  O22  1  0.259  0.499  0.650  1.0
  O  O23  1  0.741  0.999  0.850  1.0
  O  O24  1  0.201  0.001  0.201  1.0
  O  O25  1  0.799  0.501  0.299  1.0
  O  O26  1  0.299  0.999  0.701  1.0
  O  O27  1  0.701  0.499  0.799  1.0
[/CIF]
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The material described by LiNiPO4 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-66°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-66°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.732
_cell_length_b   5.927
_cell_length_c   10.144
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   284.492
_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
  Li  Li0  1  0.498  0.750  0.249  1.0
  Li  Li1  1  0.502  0.250  0.251  1.0
  Li  Li2  1  0.002  0.250  0.749  1.0
  Li  Li3  1  0.998  0.750  0.751  1.0
  Ni  Ni4  1  0.018  0.501  0.474  1.0
  Ni  Ni5  1  0.482  0.499  0.974  1.0
  Ni  Ni6  1  0.982  0.001  0.026  1.0
  Ni  Ni7  1  0.518  0.999  0.526  1.0
  P  P8  1  0.917  0.501  0.156  1.0
  P  P9  1  0.083  0.001  0.344  1.0
  P  P10  1  0.583  0.499  0.656  1.0
  P  P11  1  0.417  0.999  0.844  1.0
  O  O12  1  0.775  0.708  0.085  1.0
  O  O13  1  0.225  0.208  0.416  1.0
  O  O14  1  0.725  0.292  0.585  1.0
  O  O15  1  0.275  0.792  0.916  1.0
  O  O16  1  0.776  0.294  0.085  1.0
  O  O17  1  0.224  0.793  0.415  1.0
  O  O18  1  0.724  0.706  0.585  1.0
  O  O19  1  0.276  0.207  0.915  1.0
  O  O20  1  0.241  0.501  0.150  1.0
  O  O21  1  0.759  0.001  0.350  1.0
  O  O22  1  0.259  0.499  0.650  1.0
  O  O23  1  0.741  0.999  0.850  1.0
  O  O24  1  0.201  0.001  0.201  1.0
  O  O25  1  0.799  0.501  0.299  1.0
  O  O26  1  0.299  0.999  0.701  1.0
  O  O27  1  0.701  0.499  0.799  1.0
[/CIF]
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