The material described by Li6Fe3Ni(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 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), 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 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(20), and one O(22) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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. Ni(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 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(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 Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(6), one Ni(1), and one P(4) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Ni(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Ni(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Ni(1), and one P(5) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(5), one Fe(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(4), one Li(5), one Ni(1), and one P(6) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Li6Fe3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.570
_cell_length_b   8.616
_cell_length_c   8.622
_cell_angle_alpha   61.701
_cell_angle_beta   61.675
_cell_angle_gamma   61.848
_symmetry_Int_Tables_number   1
_cell_volume   467.778
_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  0.980  0.011  0.999  1.0
  Li  Li1  1  0.246  0.651  0.852  1.0
  Li  Li2  1  0.519  0.505  0.489  1.0
  Li  Li3  1  0.780  0.342  0.153  1.0
  Li  Li4  1  0.338  0.155  0.779  1.0
  Li  Li5  1  0.157  0.782  0.340  1.0
  Fe  Fe6  1  0.855  0.861  0.853  1.0
  Fe  Fe7  1  0.645  0.647  0.640  1.0
  Fe  Fe8  1  0.354  0.352  0.355  1.0
  Ni  Ni9  1  0.145  0.146  0.147  1.0
  P  P10  1  0.949  0.547  0.250  1.0
  P  P11  1  0.548  0.250  0.949  1.0
  P  P12  1  0.251  0.951  0.544  1.0
  P  P13  1  0.749  0.043  0.456  1.0
  P  P14  1  0.454  0.749  0.038  1.0
  P  P15  1  0.045  0.461  0.751  1.0
  O  O16  1  0.876  0.515  0.697  1.0
  O  O17  1  0.684  0.886  0.495  1.0
  O  O18  1  0.951  0.731  0.081  1.0
  O  O19  1  0.471  0.692  0.884  1.0
  O  O20  1  0.757  0.575  0.406  1.0
  O  O21  1  0.969  0.390  0.197  1.0
  O  O22  1  0.738  0.093  0.932  1.0
  O  O23  1  0.558  0.417  0.763  1.0
  O  O24  1  0.405  0.755  0.574  1.0
  O  O25  1  0.804  0.007  0.618  1.0
  O  O26  1  0.913  0.053  0.268  1.0
  O  O27  1  0.629  0.790  0.993  1.0
  O  O28  1  0.388  0.197  0.972  1.0
  O  O29  1  0.095  0.931  0.739  1.0
  O  O30  1  0.195  0.973  0.389  1.0
  O  O31  1  0.596  0.239  0.427  1.0
  O  O32  1  0.427  0.595  0.234  1.0
  O  O33  1  0.271  0.917  0.053  1.0
  O  O34  1  0.034  0.618  0.799  1.0
  O  O35  1  0.238  0.425  0.593  1.0
  O  O36  1  0.509  0.308  0.112  1.0
  O  O37  1  0.051  0.274  0.914  1.0
  O  O38  1  0.311  0.111  0.505  1.0
  O  O39  1  0.112  0.503  0.310  1.0
[/CIF]
.
The material described by Li6Fe3Ni(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 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), 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 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(20), and one O(22) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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. Ni(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 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(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 Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(6), one Ni(1), and one P(4) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Ni(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Ni(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Ni(1), and one P(5) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(5), one Fe(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(4), one Li(5), one Ni(1), and one P(6) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. is represented by the CIF file [CIF]
data_Li6Fe3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.570
_cell_length_b   8.616
_cell_length_c   8.622
_cell_angle_alpha   61.701
_cell_angle_beta   61.675
_cell_angle_gamma   61.848
_symmetry_Int_Tables_number   1
_cell_volume   467.778
_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  0.980  0.011  0.999  1.0
  Li  Li1  1  0.246  0.651  0.852  1.0
  Li  Li2  1  0.519  0.505  0.489  1.0
  Li  Li3  1  0.780  0.342  0.153  1.0
  Li  Li4  1  0.338  0.155  0.779  1.0
  Li  Li5  1  0.157  0.782  0.340  1.0
  Fe  Fe6  1  0.855  0.861  0.853  1.0
  Fe  Fe7  1  0.645  0.647  0.640  1.0
  Fe  Fe8  1  0.354  0.352  0.355  1.0
  Ni  Ni9  1  0.145  0.146  0.147  1.0
  P  P10  1  0.949  0.547  0.250  1.0
  P  P11  1  0.548  0.250  0.949  1.0
  P  P12  1  0.251  0.951  0.544  1.0
  P  P13  1  0.749  0.043  0.456  1.0
  P  P14  1  0.454  0.749  0.038  1.0
  P  P15  1  0.045  0.461  0.751  1.0
  O  O16  1  0.876  0.515  0.697  1.0
  O  O17  1  0.684  0.886  0.495  1.0
  O  O18  1  0.951  0.731  0.081  1.0
  O  O19  1  0.471  0.692  0.884  1.0
  O  O20  1  0.757  0.575  0.406  1.0
  O  O21  1  0.969  0.390  0.197  1.0
  O  O22  1  0.738  0.093  0.932  1.0
  O  O23  1  0.558  0.417  0.763  1.0
  O  O24  1  0.405  0.755  0.574  1.0
  O  O25  1  0.804  0.007  0.618  1.0
  O  O26  1  0.913  0.053  0.268  1.0
  O  O27  1  0.629  0.790  0.993  1.0
  O  O28  1  0.388  0.197  0.972  1.0
  O  O29  1  0.095  0.931  0.739  1.0
  O  O30  1  0.195  0.973  0.389  1.0
  O  O31  1  0.596  0.239  0.427  1.0
  O  O32  1  0.427  0.595  0.234  1.0
  O  O33  1  0.271  0.917  0.053  1.0
  O  O34  1  0.034  0.618  0.799  1.0
  O  O35  1  0.238  0.425  0.593  1.0
  O  O36  1  0.509  0.308  0.112  1.0
  O  O37  1  0.051  0.274  0.914  1.0
  O  O38  1  0.311  0.111  0.505  1.0
  O  O39  1  0.112  0.503  0.310  1.0
[/CIF]
.