The material described by LiNiPO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Ni(1)O6 octahedra. P(1) is bonded to one O(1) and three 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 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiNi2P trigonal pyramids. is represented by the CIF file [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.844
_cell_length_b   4.844
_cell_length_c   8.326
_cell_angle_alpha   73.091
_cell_angle_beta   90.000
_cell_angle_gamma   59.998
_symmetry_Int_Tables_number   1
_cell_volume   159.380
_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
  Li  Li0  1  0.005  0.990  0.015  1.0
  Li  Li1  1  0.571  0.859  0.712  1.0
  Ni  Ni2  1  0.126  0.747  0.379  1.0
  Ni  Ni3  1  0.449  0.101  0.348  1.0
  P  P4  1  0.863  0.275  0.588  1.0
  P  P5  1  0.713  0.574  0.138  1.0
  O  O6  1  0.926  0.147  0.779  1.0
  O  O7  1  0.649  0.702  0.947  1.0
  O  O8  1  0.543  0.636  0.520  1.0
  O  O9  1  0.755  0.826  0.207  1.0
  O  O10  1  0.821  0.023  0.520  1.0
  O  O11  1  0.033  0.213  0.207  1.0
  O  O12  1  0.419  0.548  0.207  1.0
  O  O13  1  0.156  0.301  0.520  1.0
[/CIF]
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The material described by LiNiPO4 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1) and three equivalent O(2) atoms. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Ni(1)O6 octahedra. P(1) is bonded to one O(1) and three 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 48-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiNi2P trigonal pyramids. is represented by the CIF file [CIF]
data_LiNiPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.844
_cell_length_b   4.844
_cell_length_c   8.326
_cell_angle_alpha   73.091
_cell_angle_beta   90.000
_cell_angle_gamma   59.998
_symmetry_Int_Tables_number   1
_cell_volume   159.380
_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
  Li  Li0  1  0.005  0.990  0.015  1.0
  Li  Li1  1  0.571  0.859  0.712  1.0
  Ni  Ni2  1  0.126  0.747  0.379  1.0
  Ni  Ni3  1  0.449  0.101  0.348  1.0
  P  P4  1  0.863  0.275  0.588  1.0
  P  P5  1  0.713  0.574  0.138  1.0
  O  O6  1  0.926  0.147  0.779  1.0
  O  O7  1  0.649  0.702  0.947  1.0
  O  O8  1  0.543  0.636  0.520  1.0
  O  O9  1  0.755  0.826  0.207  1.0
  O  O10  1  0.821  0.023  0.520  1.0
  O  O11  1  0.033  0.213  0.207  1.0
  O  O12  1  0.419  0.548  0.207  1.0
  O  O13  1  0.156  0.301  0.520  1.0
[/CIF]
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