The compound described by Li8NbNi3(PO4)6 crystallizes in the trigonal R3 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(8), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to three equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(6), and two equivalent O(7) atoms. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to three equivalent O(7) atoms. Nb(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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(4) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the second O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Nb(1), and one P(2) atom. In the third O site, O(7) is bonded to one Li(4), two equivalent Li(3), one Ni(3), and one P(2) atom to form distorted face-sharing OLi3NiP square pyramids. In the fourth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(2), and one P(1) atom. In the fifth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li8NbNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.791
_cell_length_b   8.791
_cell_length_c   8.791
_cell_angle_alpha   60.661
_cell_angle_beta   60.661
_cell_angle_gamma   60.661
_symmetry_Int_Tables_number   1
_cell_volume   487.576
_cell_formula_units_Z   1
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  0.651  0.310  0.833  1.0
  Li  Li1  1  0.310  0.833  0.651  1.0
  Li  Li2  1  0.833  0.651  0.310  1.0
  Li  Li3  1  0.974  0.974  0.974  1.0
  Li  Li4  1  0.158  0.333  0.698  1.0
  Li  Li5  1  0.477  0.477  0.477  1.0
  Li  Li6  1  0.698  0.158  0.333  1.0
  Li  Li7  1  0.333  0.698  0.158  1.0
  Nb  Nb8  1  0.146  0.146  0.146  1.0
  Ni  Ni9  1  0.651  0.651  0.651  1.0
  Ni  Ni10  1  0.852  0.852  0.852  1.0
  Ni  Ni11  1  0.348  0.348  0.348  1.0
  P  P12  1  0.248  0.555  0.954  1.0
  P  P13  1  0.954  0.248  0.555  1.0
  P  P14  1  0.555  0.954  0.248  1.0
  P  P15  1  0.460  0.046  0.746  1.0
  P  P16  1  0.046  0.746  0.460  1.0
  P  P17  1  0.746  0.460  0.046  1.0
  O  O18  1  0.125  0.273  0.533  1.0
  O  O19  1  0.533  0.125  0.273  1.0
  O  O20  1  0.273  0.533  0.125  1.0
  O  O21  1  0.001  0.179  0.399  1.0
  O  O22  1  0.399  0.001  0.179  1.0
  O  O23  1  0.111  0.751  0.895  1.0
  O  O24  1  0.179  0.399  0.001  1.0
  O  O25  1  0.429  0.539  0.785  1.0
  O  O26  1  0.895  0.111  0.751  1.0
  O  O27  1  0.785  0.429  0.539  1.0
  O  O28  1  0.539  0.785  0.429  1.0
  O  O29  1  0.613  0.010  0.804  1.0
  O  O30  1  0.261  0.101  0.894  1.0
  O  O31  1  0.010  0.804  0.613  1.0
  O  O32  1  0.751  0.895  0.111  1.0
  O  O33  1  0.453  0.223  0.570  1.0
  O  O34  1  0.223  0.570  0.453  1.0
  O  O35  1  0.101  0.894  0.261  1.0
  O  O36  1  0.570  0.453  0.223  1.0
  O  O37  1  0.804  0.613  0.010  1.0
  O  O38  1  0.894  0.261  0.101  1.0
  O  O39  1  0.720  0.468  0.881  1.0
  O  O40  1  0.468  0.881  0.720  1.0
  O  O41  1  0.881  0.720  0.468  1.0
[/CIF]
.
The compound described by Li8NbNi3(PO4)6 crystallizes in the trigonal R3 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(8), and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to three equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(6), and two equivalent O(7) atoms. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to three equivalent O(7) atoms. Nb(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(3) and three equivalent O(5) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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(4) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Nb(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-42°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(2) atom. In the second O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Nb(1), and one P(2) atom. In the third O site, O(7) is bonded to one Li(4), two equivalent Li(3), one Ni(3), and one P(2) atom to form distorted face-sharing OLi3NiP square pyramids. In the fourth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(2), and one P(1) atom. In the fifth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(1), and one P(1) atom. In the seventh O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li8NbNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.791
_cell_length_b   8.791
_cell_length_c   8.791
_cell_angle_alpha   60.661
_cell_angle_beta   60.661
_cell_angle_gamma   60.661
_symmetry_Int_Tables_number   1
_cell_volume   487.576
_cell_formula_units_Z   1
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  0.651  0.310  0.833  1.0
  Li  Li1  1  0.310  0.833  0.651  1.0
  Li  Li2  1  0.833  0.651  0.310  1.0
  Li  Li3  1  0.974  0.974  0.974  1.0
  Li  Li4  1  0.158  0.333  0.698  1.0
  Li  Li5  1  0.477  0.477  0.477  1.0
  Li  Li6  1  0.698  0.158  0.333  1.0
  Li  Li7  1  0.333  0.698  0.158  1.0
  Nb  Nb8  1  0.146  0.146  0.146  1.0
  Ni  Ni9  1  0.651  0.651  0.651  1.0
  Ni  Ni10  1  0.852  0.852  0.852  1.0
  Ni  Ni11  1  0.348  0.348  0.348  1.0
  P  P12  1  0.248  0.555  0.954  1.0
  P  P13  1  0.954  0.248  0.555  1.0
  P  P14  1  0.555  0.954  0.248  1.0
  P  P15  1  0.460  0.046  0.746  1.0
  P  P16  1  0.046  0.746  0.460  1.0
  P  P17  1  0.746  0.460  0.046  1.0
  O  O18  1  0.125  0.273  0.533  1.0
  O  O19  1  0.533  0.125  0.273  1.0
  O  O20  1  0.273  0.533  0.125  1.0
  O  O21  1  0.001  0.179  0.399  1.0
  O  O22  1  0.399  0.001  0.179  1.0
  O  O23  1  0.111  0.751  0.895  1.0
  O  O24  1  0.179  0.399  0.001  1.0
  O  O25  1  0.429  0.539  0.785  1.0
  O  O26  1  0.895  0.111  0.751  1.0
  O  O27  1  0.785  0.429  0.539  1.0
  O  O28  1  0.539  0.785  0.429  1.0
  O  O29  1  0.613  0.010  0.804  1.0
  O  O30  1  0.261  0.101  0.894  1.0
  O  O31  1  0.010  0.804  0.613  1.0
  O  O32  1  0.751  0.895  0.111  1.0
  O  O33  1  0.453  0.223  0.570  1.0
  O  O34  1  0.223  0.570  0.453  1.0
  O  O35  1  0.101  0.894  0.261  1.0
  O  O36  1  0.570  0.453  0.223  1.0
  O  O37  1  0.804  0.613  0.010  1.0
  O  O38  1  0.894  0.261  0.101  1.0
  O  O39  1  0.720  0.468  0.881  1.0
  O  O40  1  0.468  0.881  0.720  1.0
  O  O41  1  0.881  0.720  0.468  1.0
[/CIF]
.