The crystal structure described by LiNi4(PO4)3 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a distorted water-like geometry to two equivalent O(4) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(5), one O(7), one O(9), and two equivalent O(1) atoms to form distorted NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Ni(2)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form NiO5 square pyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ni(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 64-75°. In the third Ni site, Ni(3) is bonded to one O(2), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O5 square pyramids, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-43°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O5 square pyramids, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second P site, P(2) is bonded to one O(5), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O5 square pyramids, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the third P site, P(3) is bonded to one O(3), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Ni(2)O5 square pyramids, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded to one Ni(3), two equivalent Ni(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONi3P tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Ni(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(2) atom. In the sixth O site, O(6) is bonded to one Ni(3), two equivalent Ni(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONi3P tetrahedra. In the seventh O site, O(7) is bonded to one Ni(1), two equivalent Ni(2), and one P(3) atom to form a mixture of distorted corner and edge-sharing ONi3P tetrahedra. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(2) atom. is represented by the CIF card [CIF]
data_LiNi4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.049
_cell_length_b   8.049
_cell_length_c   9.925
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.291
_symmetry_Int_Tables_number   1
_cell_volume   468.036
_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  0.022  0.978  0.254  1.0
  Li  Li1  1  0.978  0.022  0.754  1.0
  Ni  Ni2  1  0.626  0.374  0.440  1.0
  Ni  Ni3  1  0.054  0.453  0.250  1.0
  Ni  Ni4  1  0.547  0.946  0.250  1.0
  Ni  Ni5  1  0.632  0.368  0.062  1.0
  Ni  Ni6  1  0.374  0.626  0.940  1.0
  Ni  Ni7  1  0.453  0.054  0.750  1.0
  Ni  Ni8  1  0.946  0.547  0.750  1.0
  Ni  Ni9  1  0.368  0.632  0.562  1.0
  P  P10  1  0.185  0.815  0.463  1.0
  P  P11  1  0.479  0.521  0.205  1.0
  P  P12  1  0.185  0.815  0.035  1.0
  P  P13  1  0.815  0.185  0.963  1.0
  P  P14  1  0.521  0.479  0.705  1.0
  P  P15  1  0.815  0.185  0.535  1.0
  O  O16  1  0.324  0.060  0.423  1.0
  O  O17  1  0.940  0.676  0.423  1.0
  O  O18  1  0.281  0.719  0.387  1.0
  O  O19  1  0.785  0.215  0.381  1.0
  O  O20  1  0.227  0.362  0.253  1.0
  O  O21  1  0.638  0.773  0.253  1.0
  O  O22  1  0.578  0.422  0.252  1.0
  O  O23  1  0.784  0.216  0.117  1.0
  O  O24  1  0.280  0.720  0.112  1.0
  O  O25  1  0.324  0.061  0.074  1.0
  O  O26  1  0.939  0.676  0.074  1.0
  O  O27  1  0.488  0.512  0.049  1.0
  O  O28  1  0.060  0.324  0.923  1.0
  O  O29  1  0.676  0.940  0.923  1.0
  O  O30  1  0.719  0.281  0.887  1.0
  O  O31  1  0.215  0.785  0.881  1.0
  O  O32  1  0.422  0.578  0.752  1.0
  O  O33  1  0.773  0.638  0.753  1.0
  O  O34  1  0.362  0.227  0.753  1.0
  O  O35  1  0.216  0.784  0.617  1.0
  O  O36  1  0.720  0.280  0.612  1.0
  O  O37  1  0.676  0.939  0.574  1.0
  O  O38  1  0.061  0.324  0.574  1.0
  O  O39  1  0.512  0.488  0.549  1.0
[/CIF]
.
The crystal structure described by LiNi4(PO4)3 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a distorted water-like geometry to two equivalent O(4) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(5), one O(7), one O(9), and two equivalent O(1) atoms to form distorted NiO6 octahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Ni(2)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-43°. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form NiO5 square pyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ni(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 64-75°. In the third Ni site, Ni(3) is bonded to one O(2), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O5 square pyramids, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-43°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O5 square pyramids, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second P site, P(2) is bonded to one O(5), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O5 square pyramids, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the third P site, P(3) is bonded to one O(3), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Ni(3)O6 octahedra, corners with four equivalent Ni(2)O5 square pyramids, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the second O site, O(2) is bonded to one Ni(3), two equivalent Ni(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONi3P tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ni(1), two equivalent Ni(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(2) atom. In the sixth O site, O(6) is bonded to one Ni(3), two equivalent Ni(2), and one P(1) atom to form a mixture of distorted corner and edge-sharing ONi3P tetrahedra. In the seventh O site, O(7) is bonded to one Ni(1), two equivalent Ni(2), and one P(3) atom to form a mixture of distorted corner and edge-sharing ONi3P tetrahedra. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one P(2) atom. is represented by the CIF card [CIF]
data_LiNi4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.049
_cell_length_b   8.049
_cell_length_c   9.925
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.291
_symmetry_Int_Tables_number   1
_cell_volume   468.036
_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  0.022  0.978  0.254  1.0
  Li  Li1  1  0.978  0.022  0.754  1.0
  Ni  Ni2  1  0.626  0.374  0.440  1.0
  Ni  Ni3  1  0.054  0.453  0.250  1.0
  Ni  Ni4  1  0.547  0.946  0.250  1.0
  Ni  Ni5  1  0.632  0.368  0.062  1.0
  Ni  Ni6  1  0.374  0.626  0.940  1.0
  Ni  Ni7  1  0.453  0.054  0.750  1.0
  Ni  Ni8  1  0.946  0.547  0.750  1.0
  Ni  Ni9  1  0.368  0.632  0.562  1.0
  P  P10  1  0.185  0.815  0.463  1.0
  P  P11  1  0.479  0.521  0.205  1.0
  P  P12  1  0.185  0.815  0.035  1.0
  P  P13  1  0.815  0.185  0.963  1.0
  P  P14  1  0.521  0.479  0.705  1.0
  P  P15  1  0.815  0.185  0.535  1.0
  O  O16  1  0.324  0.060  0.423  1.0
  O  O17  1  0.940  0.676  0.423  1.0
  O  O18  1  0.281  0.719  0.387  1.0
  O  O19  1  0.785  0.215  0.381  1.0
  O  O20  1  0.227  0.362  0.253  1.0
  O  O21  1  0.638  0.773  0.253  1.0
  O  O22  1  0.578  0.422  0.252  1.0
  O  O23  1  0.784  0.216  0.117  1.0
  O  O24  1  0.280  0.720  0.112  1.0
  O  O25  1  0.324  0.061  0.074  1.0
  O  O26  1  0.939  0.676  0.074  1.0
  O  O27  1  0.488  0.512  0.049  1.0
  O  O28  1  0.060  0.324  0.923  1.0
  O  O29  1  0.676  0.940  0.923  1.0
  O  O30  1  0.719  0.281  0.887  1.0
  O  O31  1  0.215  0.785  0.881  1.0
  O  O32  1  0.422  0.578  0.752  1.0
  O  O33  1  0.773  0.638  0.753  1.0
  O  O34  1  0.362  0.227  0.753  1.0
  O  O35  1  0.216  0.784  0.617  1.0
  O  O36  1  0.720  0.280  0.612  1.0
  O  O37  1  0.676  0.939  0.574  1.0
  O  O38  1  0.061  0.324  0.574  1.0
  O  O39  1  0.512  0.488  0.549  1.0
[/CIF]
.