The material structure described by LiNi4(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(11), one O(5), and two equivalent O(12) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form NiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(1)O5 trigonal bipyramid, and  an edgeedge with one Ni(4)O5 trigonal bipyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(9) atoms to form NiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(3)O5 trigonal bipyramid. In the third Ni site, Ni(3) is bonded to one O(1), one O(10), one O(4), and two equivalent O(7) atoms to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Ni(4)O5 trigonal bipyramid,  an edgeedge with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(3)O5 trigonal bipyramid. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(12), one O(6), and one O(8) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Ni(3)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O5 trigonal bipyramid, corners with two equivalent Ni(2)O5 trigonal bipyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, and corners with two equivalent Ni(4)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(11), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, corners with two equivalent Ni(1)O5 trigonal bipyramids, and corners with two equivalent Ni(4)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(4)O5 trigonal bipyramid, corners with two equivalent Ni(1)O5 trigonal bipyramids, corners with two equivalent Ni(2)O5 trigonal bipyramids, and corners with two equivalent Ni(3)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Ni(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ni(3), one Ni(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(4), and one P(3) atom. is represented by the CIF card [CIF]
data_LiNi4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.400
_cell_length_b   7.774
_cell_length_c   9.577
_cell_angle_alpha   110.037
_cell_angle_beta   111.570
_cell_angle_gamma   94.860
_symmetry_Int_Tables_number   1
_cell_volume   467.178
_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  0.360  0.182  0.388  1.0
  Li  Li1  1  0.640  0.818  0.612  1.0
  Ni  Ni2  1  0.013  0.792  0.445  1.0
  Ni  Ni3  1  0.278  0.904  0.922  1.0
  Ni  Ni4  1  0.286  0.537  0.934  1.0
  Ni  Ni5  1  0.289  0.602  0.292  1.0
  Ni  Ni6  1  0.711  0.398  0.708  1.0
  Ni  Ni7  1  0.714  0.463  0.066  1.0
  Ni  Ni8  1  0.722  0.096  0.078  1.0
  Ni  Ni9  1  0.987  0.208  0.555  1.0
  P  P10  1  0.023  0.246  0.935  1.0
  P  P11  1  0.311  0.551  0.609  1.0
  P  P12  1  0.404  0.135  0.748  1.0
  P  P13  1  0.596  0.865  0.252  1.0
  P  P14  1  0.689  0.449  0.391  1.0
  P  P15  1  0.977  0.754  0.065  1.0
  O  O16  1  0.142  0.748  0.001  1.0
  O  O17  1  0.087  0.062  0.908  1.0
  O  O18  1  0.179  0.049  0.627  1.0
  O  O19  1  0.258  0.633  0.759  1.0
  O  O20  1  0.197  0.339  0.506  1.0
  O  O21  1  0.053  0.722  0.230  1.0
  O  O22  1  0.433  0.338  0.872  1.0
  O  O23  1  0.245  0.669  0.502  1.0
  O  O24  1  0.471  0.013  0.850  1.0
  O  O25  1  0.198  0.422  0.059  1.0
  O  O26  1  0.538  0.578  0.662  1.0
  O  O27  1  0.532  0.143  0.653  1.0
  O  O28  1  0.468  0.857  0.347  1.0
  O  O29  1  0.462  0.422  0.338  1.0
  O  O30  1  0.802  0.578  0.941  1.0
  O  O31  1  0.529  0.987  0.150  1.0
  O  O32  1  0.755  0.331  0.498  1.0
  O  O33  1  0.567  0.662  0.128  1.0
  O  O34  1  0.947  0.278  0.770  1.0
  O  O35  1  0.803  0.661  0.494  1.0
  O  O36  1  0.742  0.367  0.241  1.0
  O  O37  1  0.821  0.951  0.373  1.0
  O  O38  1  0.913  0.938  0.092  1.0
  O  O39  1  0.858  0.252  0.999  1.0
[/CIF]
.
The material structure described by LiNi4(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(11), one O(5), and two equivalent O(12) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form NiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(1)O5 trigonal bipyramid, and  an edgeedge with one Ni(4)O5 trigonal bipyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(9) atoms to form NiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(3)O5 trigonal bipyramid. In the third Ni site, Ni(3) is bonded to one O(1), one O(10), one O(4), and two equivalent O(7) atoms to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Ni(4)O5 trigonal bipyramid,  an edgeedge with one Ni(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(3)O5 trigonal bipyramid. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(11), one O(12), one O(6), and one O(8) atom to form NiO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Ni(3)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(1)O5 trigonal bipyramid, corners with two equivalent Ni(2)O5 trigonal bipyramids, corners with two equivalent Ni(3)O5 trigonal bipyramids, and corners with two equivalent Ni(4)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(11), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(2)O5 trigonal bipyramid,  a cornercorner with one Ni(3)O5 trigonal bipyramid, corners with two equivalent Ni(1)O5 trigonal bipyramids, and corners with two equivalent Ni(4)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ni(4)O5 trigonal bipyramid, corners with two equivalent Ni(1)O5 trigonal bipyramids, corners with two equivalent Ni(2)O5 trigonal bipyramids, and corners with two equivalent Ni(3)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ni(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Ni(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Ni(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Ni(3), one Ni(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(4), and one P(3) atom. is represented by the CIF card [CIF]
data_LiNi4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.400
_cell_length_b   7.774
_cell_length_c   9.577
_cell_angle_alpha   110.037
_cell_angle_beta   111.570
_cell_angle_gamma   94.860
_symmetry_Int_Tables_number   1
_cell_volume   467.178
_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  0.360  0.182  0.388  1.0
  Li  Li1  1  0.640  0.818  0.612  1.0
  Ni  Ni2  1  0.013  0.792  0.445  1.0
  Ni  Ni3  1  0.278  0.904  0.922  1.0
  Ni  Ni4  1  0.286  0.537  0.934  1.0
  Ni  Ni5  1  0.289  0.602  0.292  1.0
  Ni  Ni6  1  0.711  0.398  0.708  1.0
  Ni  Ni7  1  0.714  0.463  0.066  1.0
  Ni  Ni8  1  0.722  0.096  0.078  1.0
  Ni  Ni9  1  0.987  0.208  0.555  1.0
  P  P10  1  0.023  0.246  0.935  1.0
  P  P11  1  0.311  0.551  0.609  1.0
  P  P12  1  0.404  0.135  0.748  1.0
  P  P13  1  0.596  0.865  0.252  1.0
  P  P14  1  0.689  0.449  0.391  1.0
  P  P15  1  0.977  0.754  0.065  1.0
  O  O16  1  0.142  0.748  0.001  1.0
  O  O17  1  0.087  0.062  0.908  1.0
  O  O18  1  0.179  0.049  0.627  1.0
  O  O19  1  0.258  0.633  0.759  1.0
  O  O20  1  0.197  0.339  0.506  1.0
  O  O21  1  0.053  0.722  0.230  1.0
  O  O22  1  0.433  0.338  0.872  1.0
  O  O23  1  0.245  0.669  0.502  1.0
  O  O24  1  0.471  0.013  0.850  1.0
  O  O25  1  0.198  0.422  0.059  1.0
  O  O26  1  0.538  0.578  0.662  1.0
  O  O27  1  0.532  0.143  0.653  1.0
  O  O28  1  0.468  0.857  0.347  1.0
  O  O29  1  0.462  0.422  0.338  1.0
  O  O30  1  0.802  0.578  0.941  1.0
  O  O31  1  0.529  0.987  0.150  1.0
  O  O32  1  0.755  0.331  0.498  1.0
  O  O33  1  0.567  0.662  0.128  1.0
  O  O34  1  0.947  0.278  0.770  1.0
  O  O35  1  0.803  0.661  0.494  1.0
  O  O36  1  0.742  0.367  0.241  1.0
  O  O37  1  0.821  0.951  0.373  1.0
  O  O38  1  0.913  0.938  0.092  1.0
  O  O39  1  0.858  0.252  0.999  1.0
[/CIF]
.