The material structure described by Li6VFe3(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 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(13), 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 6-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(20), and one O(24) atom. V(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 VO6 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 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. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-43°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees 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 3-coordinate 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 V(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 Fe(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 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 in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one V(1), and one P(4) atom. 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 V(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal pyramidal 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 V(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one Fe(3), and one P(4) atom to form distorted face-sharing OLi3FeP trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Fe(3), and one P(5) atom to form distorted face-sharing OLi3FeP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one V(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 Fe(1), and one P(6) atom. In the twentieth O site, O(20) is bonded to one Li(3), one Li(5), one Li(6), one Fe(3), and one P(6) atom to form distorted face-sharing OLi3FeP trigonal bipyramids. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one V(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 Fe(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 Fe(3), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6VFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.600
_cell_length_b   8.646
_cell_length_c   8.630
_cell_angle_alpha   61.536
_cell_angle_beta   61.374
_cell_angle_gamma   61.417
_symmetry_Int_Tables_number   1
_cell_volume   468.423
_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  0.026  0.007  0.997  1.0
  Li  Li1  1  0.750  0.153  0.349  1.0
  Li  Li2  1  0.475  0.503  0.494  1.0
  Li  Li3  1  0.257  0.842  0.653  1.0
  Li  Li4  1  0.653  0.262  0.839  1.0
  Li  Li5  1  0.841  0.653  0.258  1.0
  V  V6  1  0.857  0.854  0.853  1.0
  Fe  Fe7  1  0.146  0.146  0.137  1.0
  Fe  Fe8  1  0.353  0.362  0.355  1.0
  Fe  Fe9  1  0.647  0.649  0.649  1.0
  P  P10  1  0.049  0.751  0.450  1.0
  P  P11  1  0.451  0.050  0.748  1.0
  P  P12  1  0.750  0.452  0.047  1.0
  P  P13  1  0.251  0.541  0.958  1.0
  P  P14  1  0.543  0.961  0.252  1.0
  P  P15  1  0.955  0.250  0.537  1.0
  O  O16  1  0.128  0.291  0.495  1.0
  O  O17  1  0.304  0.508  0.119  1.0
  O  O18  1  0.047  0.923  0.270  1.0
  O  O19  1  0.530  0.120  0.296  1.0
  O  O20  1  0.238  0.593  0.430  1.0
  O  O21  1  0.016  0.806  0.613  1.0
  O  O22  1  0.261  0.070  0.908  1.0
  O  O23  1  0.451  0.232  0.577  1.0
  O  O24  1  0.592  0.431  0.240  1.0
  O  O25  1  0.197  0.381  0.991  1.0
  O  O26  1  0.093  0.735  0.933  1.0
  O  O27  1  0.372  0.004  0.208  1.0
  O  O28  1  0.613  0.015  0.805  1.0
  O  O29  1  0.907  0.259  0.069  1.0
  O  O30  1  0.810  0.609  0.012  1.0
  O  O31  1  0.414  0.563  0.765  1.0
  O  O32  1  0.563  0.769  0.414  1.0
  O  O33  1  0.733  0.929  0.089  1.0
  O  O34  1  0.970  0.201  0.380  1.0
  O  O35  1  0.766  0.416  0.564  1.0
  O  O36  1  0.483  0.887  0.693  1.0
  O  O37  1  0.932  0.092  0.730  1.0
  O  O38  1  0.692  0.485  0.887  1.0
  O  O39  1  0.886  0.692  0.487  1.0
[/CIF]
.
The material structure described by Li6VFe3(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 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(13), 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 6-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(20), and one O(24) atom. V(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 VO6 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 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. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. 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 V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-43°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees 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 3-coordinate 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 V(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 Fe(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 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 in a 5-coordinate geometry to one Li(1), one Li(4), one Li(6), one V(1), and one P(4) atom. 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 V(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal pyramidal 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 V(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one Fe(3), and one P(4) atom to form distorted face-sharing OLi3FeP trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Fe(3), and one P(5) atom to form distorted face-sharing OLi3FeP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one Li(6), one V(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 Fe(1), and one P(6) atom. In the twentieth O site, O(20) is bonded to one Li(3), one Li(5), one Li(6), one Fe(3), and one P(6) atom to form distorted face-sharing OLi3FeP trigonal bipyramids. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one V(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 Fe(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 Fe(3), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6VFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.600
_cell_length_b   8.646
_cell_length_c   8.630
_cell_angle_alpha   61.536
_cell_angle_beta   61.374
_cell_angle_gamma   61.417
_symmetry_Int_Tables_number   1
_cell_volume   468.423
_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  0.026  0.007  0.997  1.0
  Li  Li1  1  0.750  0.153  0.349  1.0
  Li  Li2  1  0.475  0.503  0.494  1.0
  Li  Li3  1  0.257  0.842  0.653  1.0
  Li  Li4  1  0.653  0.262  0.839  1.0
  Li  Li5  1  0.841  0.653  0.258  1.0
  V  V6  1  0.857  0.854  0.853  1.0
  Fe  Fe7  1  0.146  0.146  0.137  1.0
  Fe  Fe8  1  0.353  0.362  0.355  1.0
  Fe  Fe9  1  0.647  0.649  0.649  1.0
  P  P10  1  0.049  0.751  0.450  1.0
  P  P11  1  0.451  0.050  0.748  1.0
  P  P12  1  0.750  0.452  0.047  1.0
  P  P13  1  0.251  0.541  0.958  1.0
  P  P14  1  0.543  0.961  0.252  1.0
  P  P15  1  0.955  0.250  0.537  1.0
  O  O16  1  0.128  0.291  0.495  1.0
  O  O17  1  0.304  0.508  0.119  1.0
  O  O18  1  0.047  0.923  0.270  1.0
  O  O19  1  0.530  0.120  0.296  1.0
  O  O20  1  0.238  0.593  0.430  1.0
  O  O21  1  0.016  0.806  0.613  1.0
  O  O22  1  0.261  0.070  0.908  1.0
  O  O23  1  0.451  0.232  0.577  1.0
  O  O24  1  0.592  0.431  0.240  1.0
  O  O25  1  0.197  0.381  0.991  1.0
  O  O26  1  0.093  0.735  0.933  1.0
  O  O27  1  0.372  0.004  0.208  1.0
  O  O28  1  0.613  0.015  0.805  1.0
  O  O29  1  0.907  0.259  0.069  1.0
  O  O30  1  0.810  0.609  0.012  1.0
  O  O31  1  0.414  0.563  0.765  1.0
  O  O32  1  0.563  0.769  0.414  1.0
  O  O33  1  0.733  0.929  0.089  1.0
  O  O34  1  0.970  0.201  0.380  1.0
  O  O35  1  0.766  0.416  0.564  1.0
  O  O36  1  0.483  0.887  0.693  1.0
  O  O37  1  0.932  0.092  0.730  1.0
  O  O38  1  0.692  0.485  0.887  1.0
  O  O39  1  0.886  0.692  0.487  1.0
[/CIF]
.