The crystal structure described by LiNiPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. 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 Li(1)O6 octahedra, corners with two equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2NiP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one 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   5.063
_cell_length_b   5.063
_cell_length_c   6.159
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.270
_symmetry_Int_Tables_number   1
_cell_volume   146.120
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.828  0.172  0.250  1.0
  Ni  Ni3  1  0.172  0.828  0.750  1.0
  P  P4  1  0.859  0.141  0.750  1.0
  P  P5  1  0.141  0.859  0.250  1.0
  O  O6  1  0.193  0.246  0.750  1.0
  O  O7  1  0.246  0.193  0.250  1.0
  O  O8  1  0.750  0.250  0.549  1.0
  O  O9  1  0.250  0.750  0.049  1.0
  O  O10  1  0.750  0.250  0.951  1.0
  O  O11  1  0.250  0.750  0.451  1.0
  O  O12  1  0.807  0.754  0.250  1.0
  O  O13  1  0.754  0.807  0.750  1.0
[/CIF]
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The crystal structure described by LiNiPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted NiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-79°. 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 Li(1)O6 octahedra, corners with two equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLi2NiP tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one 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   5.063
_cell_length_b   5.063
_cell_length_c   6.159
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.270
_symmetry_Int_Tables_number   1
_cell_volume   146.120
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ni  Ni2  1  0.828  0.172  0.250  1.0
  Ni  Ni3  1  0.172  0.828  0.750  1.0
  P  P4  1  0.859  0.141  0.750  1.0
  P  P5  1  0.141  0.859  0.250  1.0
  O  O6  1  0.193  0.246  0.750  1.0
  O  O7  1  0.246  0.193  0.250  1.0
  O  O8  1  0.750  0.250  0.549  1.0
  O  O9  1  0.250  0.750  0.049  1.0
  O  O10  1  0.750  0.250  0.951  1.0
  O  O11  1  0.250  0.750  0.451  1.0
  O  O12  1  0.807  0.754  0.250  1.0
  O  O13  1  0.754  0.807  0.750  1.0
[/CIF]
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