The structure described by Li6NbNi3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(14), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(16), one O(17), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. Nb(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form NbO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) 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 17-49°. In the second P site, P(2) is bonded to one O(13), one O(21), 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 17-52°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) 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 19-50°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) 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 30-42°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), 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 20-43°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) 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 27-39°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(4), one Nb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Nb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Ni(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ni(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Li(6), one Nb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Ni(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(5), one Nb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Ni(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Ni(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6NbNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.730
_cell_length_b   8.783
_cell_length_c   8.790
_cell_angle_alpha   60.546
_cell_angle_beta   60.378
_cell_angle_gamma   60.673
_symmetry_Int_Tables_number   1
_cell_volume   482.336
_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  0.033  0.024  0.012  1.0
  Li  Li1  1  0.742  0.160  0.350  1.0
  Li  Li2  1  0.472  0.497  0.484  1.0
  Li  Li3  1  0.311  0.838  0.644  1.0
  Li  Li4  1  0.647  0.315  0.832  1.0
  Li  Li5  1  0.835  0.645  0.313  1.0
  Nb  Nb6  1  0.852  0.852  0.854  1.0
  Ni  Ni7  1  0.144  0.148  0.143  1.0
  Ni  Ni8  1  0.356  0.359  0.354  1.0
  Ni  Ni9  1  0.648  0.651  0.650  1.0
  P  P10  1  0.048  0.750  0.442  1.0
  P  P11  1  0.444  0.048  0.747  1.0
  P  P12  1  0.749  0.445  0.044  1.0
  P  P13  1  0.252  0.537  0.959  1.0
  P  P14  1  0.540  0.963  0.254  1.0
  P  P15  1  0.957  0.251  0.533  1.0
  O  O16  1  0.133  0.267  0.507  1.0
  O  O17  1  0.276  0.520  0.126  1.0
  O  O18  1  0.052  0.922  0.266  1.0
  O  O19  1  0.545  0.122  0.278  1.0
  O  O20  1  0.233  0.594  0.440  1.0
  O  O21  1  0.985  0.813  0.613  1.0
  O  O22  1  0.261  0.080  0.904  1.0
  O  O23  1  0.472  0.221  0.576  1.0
  O  O24  1  0.593  0.442  0.233  1.0
  O  O25  1  0.198  0.383  0.987  1.0
  O  O26  1  0.098  0.735  0.905  1.0
  O  O27  1  0.377  0.005  0.205  1.0
  O  O28  1  0.613  0.979  0.817  1.0
  O  O29  1  0.906  0.258  0.073  1.0
  O  O30  1  0.817  0.610  0.983  1.0
  O  O31  1  0.423  0.551  0.776  1.0
  O  O32  1  0.550  0.779  0.423  1.0
  O  O33  1  0.736  0.903  0.097  1.0
  O  O34  1  0.966  0.201  0.383  1.0
  O  O35  1  0.778  0.424  0.551  1.0
  O  O36  1  0.470  0.890  0.698  1.0
  O  O37  1  0.905  0.097  0.732  1.0
  O  O38  1  0.694  0.475  0.889  1.0
  O  O39  1  0.890  0.696  0.472  1.0
[/CIF]
.
The structure described by Li6NbNi3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(14), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(16), one O(17), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. Nb(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form NbO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) 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 17-49°. In the second P site, P(2) is bonded to one O(13), one O(21), 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 17-52°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) 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 19-50°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) 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 30-42°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), 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 20-43°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) 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 27-39°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Ni(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Ni(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(4), one Nb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Nb(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ni(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Ni(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Ni(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Li(6), one Nb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Ni(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Ni(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(5), one Nb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Ni(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Ni(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6NbNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.730
_cell_length_b   8.783
_cell_length_c   8.790
_cell_angle_alpha   60.546
_cell_angle_beta   60.378
_cell_angle_gamma   60.673
_symmetry_Int_Tables_number   1
_cell_volume   482.336
_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  0.033  0.024  0.012  1.0
  Li  Li1  1  0.742  0.160  0.350  1.0
  Li  Li2  1  0.472  0.497  0.484  1.0
  Li  Li3  1  0.311  0.838  0.644  1.0
  Li  Li4  1  0.647  0.315  0.832  1.0
  Li  Li5  1  0.835  0.645  0.313  1.0
  Nb  Nb6  1  0.852  0.852  0.854  1.0
  Ni  Ni7  1  0.144  0.148  0.143  1.0
  Ni  Ni8  1  0.356  0.359  0.354  1.0
  Ni  Ni9  1  0.648  0.651  0.650  1.0
  P  P10  1  0.048  0.750  0.442  1.0
  P  P11  1  0.444  0.048  0.747  1.0
  P  P12  1  0.749  0.445  0.044  1.0
  P  P13  1  0.252  0.537  0.959  1.0
  P  P14  1  0.540  0.963  0.254  1.0
  P  P15  1  0.957  0.251  0.533  1.0
  O  O16  1  0.133  0.267  0.507  1.0
  O  O17  1  0.276  0.520  0.126  1.0
  O  O18  1  0.052  0.922  0.266  1.0
  O  O19  1  0.545  0.122  0.278  1.0
  O  O20  1  0.233  0.594  0.440  1.0
  O  O21  1  0.985  0.813  0.613  1.0
  O  O22  1  0.261  0.080  0.904  1.0
  O  O23  1  0.472  0.221  0.576  1.0
  O  O24  1  0.593  0.442  0.233  1.0
  O  O25  1  0.198  0.383  0.987  1.0
  O  O26  1  0.098  0.735  0.905  1.0
  O  O27  1  0.377  0.005  0.205  1.0
  O  O28  1  0.613  0.979  0.817  1.0
  O  O29  1  0.906  0.258  0.073  1.0
  O  O30  1  0.817  0.610  0.983  1.0
  O  O31  1  0.423  0.551  0.776  1.0
  O  O32  1  0.550  0.779  0.423  1.0
  O  O33  1  0.736  0.903  0.097  1.0
  O  O34  1  0.966  0.201  0.383  1.0
  O  O35  1  0.778  0.424  0.551  1.0
  O  O36  1  0.470  0.890  0.698  1.0
  O  O37  1  0.905  0.097  0.732  1.0
  O  O38  1  0.694  0.475  0.889  1.0
  O  O39  1  0.890  0.696  0.472  1.0
[/CIF]
.