The material structure described by LiNi4(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. In the third Ni site, Ni(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the second P site, P(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are six 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 corner and edge-sharing OLi2NiP trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(2) atom. is represented by the CIF file [CIF]
data_LiNi4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.538
_cell_length_b   8.538
_cell_length_c   6.512
_cell_angle_alpha   73.833
_cell_angle_beta   73.833
_cell_angle_gamma   94.830
_symmetry_Int_Tables_number   1
_cell_volume   431.095
_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  0.001  0.999  0.750  1.0
  Li  Li1  1  0.999  0.001  0.250  1.0
  Ni  Ni2  1  0.947  0.629  0.623  1.0
  Ni  Ni3  1  0.629  0.947  0.123  1.0
  Ni  Ni4  1  0.505  0.495  0.750  1.0
  Ni  Ni5  1  0.263  0.737  0.750  1.0
  Ni  Ni6  1  0.737  0.263  0.250  1.0
  Ni  Ni7  1  0.495  0.505  0.250  1.0
  Ni  Ni8  1  0.371  0.053  0.877  1.0
  Ni  Ni9  1  0.053  0.371  0.377  1.0
  P  P10  1  0.662  0.883  0.621  1.0
  P  P11  1  0.883  0.662  0.121  1.0
  P  P12  1  0.709  0.291  0.750  1.0
  P  P13  1  0.291  0.709  0.250  1.0
  P  P14  1  0.117  0.338  0.879  1.0
  P  P15  1  0.338  0.117  0.379  1.0
  O  O16  1  0.839  0.843  0.601  1.0
  O  O17  1  0.601  0.960  0.811  1.0
  O  O18  1  0.843  0.839  0.101  1.0
  O  O19  1  0.960  0.601  0.311  1.0
  O  O20  1  0.325  0.993  0.612  1.0
  O  O21  1  0.728  0.478  0.743  1.0
  O  O22  1  0.524  0.730  0.671  1.0
  O  O23  1  0.742  0.188  0.964  1.0
  O  O24  1  0.812  0.258  0.536  1.0
  O  O25  1  0.993  0.325  0.112  1.0
  O  O26  1  0.478  0.728  0.243  1.0
  O  O27  1  0.730  0.524  0.171  1.0
  O  O28  1  0.270  0.476  0.829  1.0
  O  O29  1  0.522  0.272  0.757  1.0
  O  O30  1  0.007  0.675  0.888  1.0
  O  O31  1  0.188  0.742  0.464  1.0
  O  O32  1  0.258  0.812  0.036  1.0
  O  O33  1  0.476  0.270  0.329  1.0
  O  O34  1  0.272  0.522  0.257  1.0
  O  O35  1  0.675  0.007  0.388  1.0
  O  O36  1  0.040  0.399  0.689  1.0
  O  O37  1  0.157  0.161  0.899  1.0
  O  O38  1  0.399  0.040  0.189  1.0
  O  O39  1  0.161  0.157  0.399  1.0
[/CIF]
.
The material structure described by LiNi4(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. In the third Ni site, Ni(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the second P site, P(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are six 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 corner and edge-sharing OLi2NiP trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ni(2), one Ni(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one Ni(3), and one P(2) atom. is represented by the CIF file [CIF]
data_LiNi4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.538
_cell_length_b   8.538
_cell_length_c   6.512
_cell_angle_alpha   73.833
_cell_angle_beta   73.833
_cell_angle_gamma   94.830
_symmetry_Int_Tables_number   1
_cell_volume   431.095
_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  0.001  0.999  0.750  1.0
  Li  Li1  1  0.999  0.001  0.250  1.0
  Ni  Ni2  1  0.947  0.629  0.623  1.0
  Ni  Ni3  1  0.629  0.947  0.123  1.0
  Ni  Ni4  1  0.505  0.495  0.750  1.0
  Ni  Ni5  1  0.263  0.737  0.750  1.0
  Ni  Ni6  1  0.737  0.263  0.250  1.0
  Ni  Ni7  1  0.495  0.505  0.250  1.0
  Ni  Ni8  1  0.371  0.053  0.877  1.0
  Ni  Ni9  1  0.053  0.371  0.377  1.0
  P  P10  1  0.662  0.883  0.621  1.0
  P  P11  1  0.883  0.662  0.121  1.0
  P  P12  1  0.709  0.291  0.750  1.0
  P  P13  1  0.291  0.709  0.250  1.0
  P  P14  1  0.117  0.338  0.879  1.0
  P  P15  1  0.338  0.117  0.379  1.0
  O  O16  1  0.839  0.843  0.601  1.0
  O  O17  1  0.601  0.960  0.811  1.0
  O  O18  1  0.843  0.839  0.101  1.0
  O  O19  1  0.960  0.601  0.311  1.0
  O  O20  1  0.325  0.993  0.612  1.0
  O  O21  1  0.728  0.478  0.743  1.0
  O  O22  1  0.524  0.730  0.671  1.0
  O  O23  1  0.742  0.188  0.964  1.0
  O  O24  1  0.812  0.258  0.536  1.0
  O  O25  1  0.993  0.325  0.112  1.0
  O  O26  1  0.478  0.728  0.243  1.0
  O  O27  1  0.730  0.524  0.171  1.0
  O  O28  1  0.270  0.476  0.829  1.0
  O  O29  1  0.522  0.272  0.757  1.0
  O  O30  1  0.007  0.675  0.888  1.0
  O  O31  1  0.188  0.742  0.464  1.0
  O  O32  1  0.258  0.812  0.036  1.0
  O  O33  1  0.476  0.270  0.329  1.0
  O  O34  1  0.272  0.522  0.257  1.0
  O  O35  1  0.675  0.007  0.388  1.0
  O  O36  1  0.040  0.399  0.689  1.0
  O  O37  1  0.157  0.161  0.899  1.0
  O  O38  1  0.399  0.040  0.189  1.0
  O  O39  1  0.161  0.157  0.399  1.0
[/CIF]
.