The crystal structure described by LiNiPO4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(4) atoms. Ni(1) 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 two equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. 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 Ni(1)O6 octahedra and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), two equivalent Ni(1), and one P(1) atom to form distorted edge-sharing OLiNi2P trigonal pyramids. In the second O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ni(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ni(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.849
_cell_length_b   4.849
_cell_length_c   16.149
_cell_angle_alpha   96.404
_cell_angle_beta   83.596
_cell_angle_gamma   77.910
_symmetry_Int_Tables_number   1
_cell_volume   365.344
_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  0.573  0.792  0.936  1.0
  Li  Li1  1  0.792  0.573  0.564  1.0
  Li  Li2  1  0.208  0.427  0.436  1.0
  Li  Li3  1  0.427  0.208  0.064  1.0
  Ni  Ni4  1  0.169  0.676  0.251  1.0
  Ni  Ni5  1  0.676  0.169  0.249  1.0
  Ni  Ni6  1  0.324  0.831  0.751  1.0
  Ni  Ni7  1  0.831  0.324  0.749  1.0
  P  P8  1  0.274  0.377  0.639  1.0
  P  P9  1  0.377  0.274  0.861  1.0
  P  P10  1  0.623  0.726  0.139  1.0
  P  P11  1  0.726  0.623  0.361  1.0
  O  O12  1  0.051  0.604  0.705  1.0
  O  O13  1  0.396  0.949  0.205  1.0
  O  O14  1  0.604  0.051  0.795  1.0
  O  O15  1  0.949  0.396  0.295  1.0
  O  O16  1  0.085  0.227  0.839  1.0
  O  O17  1  0.773  0.915  0.339  1.0
  O  O18  1  0.227  0.085  0.661  1.0
  O  O19  1  0.915  0.773  0.161  1.0
  O  O20  1  0.442  0.570  0.844  1.0
  O  O21  1  0.430  0.558  0.344  1.0
  O  O22  1  0.570  0.442  0.656  1.0
  O  O23  1  0.558  0.430  0.156  1.0
  O  O24  1  0.217  0.416  0.550  1.0
  O  O25  1  0.584  0.783  0.050  1.0
  O  O26  1  0.416  0.217  0.950  1.0
  O  O27  1  0.783  0.584  0.450  1.0
[/CIF]
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The crystal structure described by LiNiPO4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(4) atoms. Ni(1) 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 two equivalent Ni(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. 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 Ni(1)O6 octahedra and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Li(1), two equivalent Ni(1), and one P(1) atom to form distorted edge-sharing OLiNi2P trigonal pyramids. In the second O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ni(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ni(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.849
_cell_length_b   4.849
_cell_length_c   16.149
_cell_angle_alpha   96.404
_cell_angle_beta   83.596
_cell_angle_gamma   77.910
_symmetry_Int_Tables_number   1
_cell_volume   365.344
_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  0.573  0.792  0.936  1.0
  Li  Li1  1  0.792  0.573  0.564  1.0
  Li  Li2  1  0.208  0.427  0.436  1.0
  Li  Li3  1  0.427  0.208  0.064  1.0
  Ni  Ni4  1  0.169  0.676  0.251  1.0
  Ni  Ni5  1  0.676  0.169  0.249  1.0
  Ni  Ni6  1  0.324  0.831  0.751  1.0
  Ni  Ni7  1  0.831  0.324  0.749  1.0
  P  P8  1  0.274  0.377  0.639  1.0
  P  P9  1  0.377  0.274  0.861  1.0
  P  P10  1  0.623  0.726  0.139  1.0
  P  P11  1  0.726  0.623  0.361  1.0
  O  O12  1  0.051  0.604  0.705  1.0
  O  O13  1  0.396  0.949  0.205  1.0
  O  O14  1  0.604  0.051  0.795  1.0
  O  O15  1  0.949  0.396  0.295  1.0
  O  O16  1  0.085  0.227  0.839  1.0
  O  O17  1  0.773  0.915  0.339  1.0
  O  O18  1  0.227  0.085  0.661  1.0
  O  O19  1  0.915  0.773  0.161  1.0
  O  O20  1  0.442  0.570  0.844  1.0
  O  O21  1  0.430  0.558  0.344  1.0
  O  O22  1  0.570  0.442  0.656  1.0
  O  O23  1  0.558  0.430  0.156  1.0
  O  O24  1  0.217  0.416  0.550  1.0
  O  O25  1  0.584  0.783  0.050  1.0
  O  O26  1  0.416  0.217  0.950  1.0
  O  O27  1  0.783  0.584  0.450  1.0
[/CIF]
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