The material structure described by LiNi4(PO4)3 crystallizes in the tetragonal I-42d space group. Li(1) is bonded to four equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 76-78°. There are two inequivalent Ni sites. In the first Ni site, 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(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Ni site, Ni(2) 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 Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. In the second P site, P(2) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Ni(1), one Ni(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiNi2P tetrahedra. is represented by the CIF card [CIF]
data_LiNi4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.327
_cell_length_b   10.327
_cell_length_c   10.327
_cell_angle_alpha   142.705
_cell_angle_beta   142.705
_cell_angle_gamma   53.769
_symmetry_Int_Tables_number   1
_cell_volume   401.755
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.728  0.728  0.000  1.0
  Ni  Ni3  1  0.130  0.625  0.005  1.0
  Ni  Ni4  1  0.022  0.522  0.500  1.0
  Ni  Ni5  1  0.272  0.272  0.000  1.0
  Ni  Ni6  1  0.375  0.380  0.505  1.0
  Ni  Ni7  1  0.620  0.125  0.995  1.0
  Ni  Ni8  1  0.478  0.978  0.500  1.0
  Ni  Ni9  1  0.875  0.870  0.495  1.0
  P  P10  1  0.375  0.977  0.102  1.0
  P  P11  1  0.875  0.273  0.898  1.0
  P  P12  1  0.023  0.125  0.398  1.0
  P  P13  1  0.500  0.500  0.000  1.0
  P  P14  1  0.727  0.625  0.602  1.0
  P  P15  1  0.250  0.750  0.500  1.0
  O  O16  1  0.011  0.757  0.355  1.0
  O  O17  1  0.162  0.837  0.790  1.0
  O  O18  1  0.588  0.878  0.175  1.0
  O  O19  1  0.628  0.838  0.675  1.0
  O  O20  1  0.976  0.190  0.783  1.0
  O  O21  1  0.774  0.057  0.714  1.0
  O  O22  1  0.407  0.193  0.217  1.0
  O  O23  1  0.343  0.060  0.286  1.0
  O  O24  1  0.243  0.598  0.253  1.0
  O  O25  1  0.810  0.593  0.786  1.0
  O  O26  1  0.943  0.657  0.717  1.0
  O  O27  1  0.406  0.652  0.145  1.0
  O  O28  1  0.587  0.412  0.290  1.0
  O  O29  1  0.739  0.594  0.247  1.0
  O  O30  1  0.348  0.493  0.753  1.0
  O  O31  1  0.402  0.656  0.645  1.0
  O  O32  1  0.122  0.296  0.710  1.0
  O  O33  1  0.507  0.261  0.855  1.0
  O  O34  1  0.940  0.226  0.283  1.0
  O  O35  1  0.704  0.413  0.825  1.0
  O  O36  1  0.046  0.372  0.210  1.0
  O  O37  1  0.807  0.024  0.214  1.0
  O  O38  1  0.344  0.989  0.747  1.0
  O  O39  1  0.163  0.954  0.325  1.0
[/CIF]
.
The material structure described by LiNi4(PO4)3 crystallizes in the tetragonal I-42d space group. Li(1) is bonded to four equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 76-78°. There are two inequivalent Ni sites. In the first Ni site, 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(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second Ni site, Ni(2) 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 Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. In the second P site, P(2) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Ni(1), one Ni(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiNi2P tetrahedra. is represented by the CIF card [CIF]
data_LiNi4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.327
_cell_length_b   10.327
_cell_length_c   10.327
_cell_angle_alpha   142.705
_cell_angle_beta   142.705
_cell_angle_gamma   53.769
_symmetry_Int_Tables_number   1
_cell_volume   401.755
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.728  0.728  0.000  1.0
  Ni  Ni3  1  0.130  0.625  0.005  1.0
  Ni  Ni4  1  0.022  0.522  0.500  1.0
  Ni  Ni5  1  0.272  0.272  0.000  1.0
  Ni  Ni6  1  0.375  0.380  0.505  1.0
  Ni  Ni7  1  0.620  0.125  0.995  1.0
  Ni  Ni8  1  0.478  0.978  0.500  1.0
  Ni  Ni9  1  0.875  0.870  0.495  1.0
  P  P10  1  0.375  0.977  0.102  1.0
  P  P11  1  0.875  0.273  0.898  1.0
  P  P12  1  0.023  0.125  0.398  1.0
  P  P13  1  0.500  0.500  0.000  1.0
  P  P14  1  0.727  0.625  0.602  1.0
  P  P15  1  0.250  0.750  0.500  1.0
  O  O16  1  0.011  0.757  0.355  1.0
  O  O17  1  0.162  0.837  0.790  1.0
  O  O18  1  0.588  0.878  0.175  1.0
  O  O19  1  0.628  0.838  0.675  1.0
  O  O20  1  0.976  0.190  0.783  1.0
  O  O21  1  0.774  0.057  0.714  1.0
  O  O22  1  0.407  0.193  0.217  1.0
  O  O23  1  0.343  0.060  0.286  1.0
  O  O24  1  0.243  0.598  0.253  1.0
  O  O25  1  0.810  0.593  0.786  1.0
  O  O26  1  0.943  0.657  0.717  1.0
  O  O27  1  0.406  0.652  0.145  1.0
  O  O28  1  0.587  0.412  0.290  1.0
  O  O29  1  0.739  0.594  0.247  1.0
  O  O30  1  0.348  0.493  0.753  1.0
  O  O31  1  0.402  0.656  0.645  1.0
  O  O32  1  0.122  0.296  0.710  1.0
  O  O33  1  0.507  0.261  0.855  1.0
  O  O34  1  0.940  0.226  0.283  1.0
  O  O35  1  0.704  0.413  0.825  1.0
  O  O36  1  0.046  0.372  0.210  1.0
  O  O37  1  0.807  0.024  0.214  1.0
  O  O38  1  0.344  0.989  0.747  1.0
  O  O39  1  0.163  0.954  0.325  1.0
[/CIF]
.