The crystal structure described by Li6MnFe3(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 6-coordinate geometry to one O(13), one O(16), one O(18), 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. Mn(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 MnO6 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 distorted 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 Mn(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 27-45°. 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 Mn(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 30-43°. 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 Mn(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 30-49°. 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 Mn(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 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 Mn(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 20-45°. 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 Mn(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 15-48°. 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 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 Mn(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 Mn(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 Mn(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Fe(1), and one P(3) atom to form corner-sharing OLi2FeP trigonal pyramids. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Mn(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 Fe(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 Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one Mn(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 edge-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 to one Li(1), one Li(4), one Li(5), one Mn(1), and one P(6) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(14)Li2FeP trigonal pyramid and  an edgeedge with one O(20)Li3FeP trigonal bipyramid. 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 CIF file [CIF]
data_Li6MnFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.513
_cell_length_b   8.540
_cell_length_c   8.688
_cell_angle_alpha   61.243
_cell_angle_beta   62.191
_cell_angle_gamma   62.097
_symmetry_Int_Tables_number   1
_cell_volume   464.992
_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  0.990  0.022  0.016  1.0
  Li  Li1  1  0.351  0.753  0.145  1.0
  Li  Li2  1  0.494  0.477  0.504  1.0
  Li  Li3  1  0.651  0.241  0.846  1.0
  Li  Li4  1  0.842  0.664  0.255  1.0
  Li  Li5  1  0.248  0.839  0.645  1.0
  Mn  Mn6  1  0.857  0.852  0.850  1.0
  Fe  Fe7  1  0.137  0.145  0.148  1.0
  Fe  Fe8  1  0.353  0.353  0.365  1.0
  Fe  Fe9  1  0.648  0.649  0.648  1.0
  P  P10  1  0.451  0.049  0.753  1.0
  P  P11  1  0.748  0.453  0.048  1.0
  P  P12  1  0.054  0.749  0.448  1.0
  P  P13  1  0.952  0.248  0.543  1.0
  P  P14  1  0.250  0.546  0.960  1.0
  P  P15  1  0.538  0.956  0.254  1.0
  O  O16  1  0.484  0.125  0.307  1.0
  O  O17  1  0.113  0.305  0.512  1.0
  O  O18  1  0.271  0.043  0.921  1.0
  O  O19  1  0.297  0.533  0.117  1.0
  O  O20  1  0.430  0.241  0.596  1.0
  O  O21  1  0.615  0.019  0.810  1.0
  O  O22  1  0.908  0.265  0.067  1.0
  O  O23  1  0.582  0.450  0.229  1.0
  O  O24  1  0.248  0.593  0.422  1.0
  O  O25  1  0.988  0.196  0.381  1.0
  O  O26  1  0.936  0.082  0.734  1.0
  O  O27  1  0.204  0.373  0.006  1.0
  O  O28  1  0.805  0.619  0.012  1.0
  O  O29  1  0.068  0.906  0.255  1.0
  O  O30  1  0.032  0.807  0.600  1.0
  O  O31  1  0.758  0.405  0.570  1.0
  O  O32  1  0.408  0.567  0.770  1.0
  O  O33  1  0.085  0.736  0.931  1.0
  O  O34  1  0.383  0.971  0.197  1.0
  O  O35  1  0.563  0.764  0.417  1.0
  O  O36  1  0.691  0.487  0.887  1.0
  O  O37  1  0.732  0.943  0.101  1.0
  O  O38  1  0.891  0.686  0.489  1.0
  O  O39  1  0.495  0.888  0.690  1.0
[/CIF]
.
The crystal structure described by Li6MnFe3(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 6-coordinate geometry to one O(13), one O(16), one O(18), 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. Mn(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 MnO6 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 distorted 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 Mn(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 27-45°. 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 Mn(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 30-43°. 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 Mn(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 30-49°. 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 Mn(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 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 Mn(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 20-45°. 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 Mn(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 15-48°. 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 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 Mn(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 Mn(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 Mn(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Fe(1), and one P(3) atom to form corner-sharing OLi2FeP trigonal pyramids. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Mn(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 Fe(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 Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one Mn(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 edge-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 to one Li(1), one Li(4), one Li(5), one Mn(1), and one P(6) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(14)Li2FeP trigonal pyramid and  an edgeedge with one O(20)Li3FeP trigonal bipyramid. 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 CIF file [CIF]
data_Li6MnFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.513
_cell_length_b   8.540
_cell_length_c   8.688
_cell_angle_alpha   61.243
_cell_angle_beta   62.191
_cell_angle_gamma   62.097
_symmetry_Int_Tables_number   1
_cell_volume   464.992
_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  0.990  0.022  0.016  1.0
  Li  Li1  1  0.351  0.753  0.145  1.0
  Li  Li2  1  0.494  0.477  0.504  1.0
  Li  Li3  1  0.651  0.241  0.846  1.0
  Li  Li4  1  0.842  0.664  0.255  1.0
  Li  Li5  1  0.248  0.839  0.645  1.0
  Mn  Mn6  1  0.857  0.852  0.850  1.0
  Fe  Fe7  1  0.137  0.145  0.148  1.0
  Fe  Fe8  1  0.353  0.353  0.365  1.0
  Fe  Fe9  1  0.648  0.649  0.648  1.0
  P  P10  1  0.451  0.049  0.753  1.0
  P  P11  1  0.748  0.453  0.048  1.0
  P  P12  1  0.054  0.749  0.448  1.0
  P  P13  1  0.952  0.248  0.543  1.0
  P  P14  1  0.250  0.546  0.960  1.0
  P  P15  1  0.538  0.956  0.254  1.0
  O  O16  1  0.484  0.125  0.307  1.0
  O  O17  1  0.113  0.305  0.512  1.0
  O  O18  1  0.271  0.043  0.921  1.0
  O  O19  1  0.297  0.533  0.117  1.0
  O  O20  1  0.430  0.241  0.596  1.0
  O  O21  1  0.615  0.019  0.810  1.0
  O  O22  1  0.908  0.265  0.067  1.0
  O  O23  1  0.582  0.450  0.229  1.0
  O  O24  1  0.248  0.593  0.422  1.0
  O  O25  1  0.988  0.196  0.381  1.0
  O  O26  1  0.936  0.082  0.734  1.0
  O  O27  1  0.204  0.373  0.006  1.0
  O  O28  1  0.805  0.619  0.012  1.0
  O  O29  1  0.068  0.906  0.255  1.0
  O  O30  1  0.032  0.807  0.600  1.0
  O  O31  1  0.758  0.405  0.570  1.0
  O  O32  1  0.408  0.567  0.770  1.0
  O  O33  1  0.085  0.736  0.931  1.0
  O  O34  1  0.383  0.971  0.197  1.0
  O  O35  1  0.563  0.764  0.417  1.0
  O  O36  1  0.691  0.487  0.887  1.0
  O  O37  1  0.732  0.943  0.101  1.0
  O  O38  1  0.891  0.686  0.489  1.0
  O  O39  1  0.495  0.888  0.690  1.0
[/CIF]
.