The crystal structure described by Li4Mn5Fe(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), and one O(15) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(19), one O(2), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(17), one O(18), and one O(3) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. In the second Mn site, Mn(2) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) 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. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom. Fe(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) 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(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-53°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-53°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-54°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-50°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(5), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(5), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Mn(5), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), 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(1), one Mn(2), one Mn(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one P(3) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Mn(1), one Fe(1), and one P(4) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the twelfth O site, O(12) is bonded in a linear geometry to one Mn(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Fe(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 Mn(1), one Mn(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(5), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Mn(5), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Fe(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(3), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Mn(4), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Li(3), one Mn(1), one Fe(1), and one P(6) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(5) atom. is represented by the CIF file [CIF]
data_Li4Mn5Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.476
_cell_length_b   8.599
_cell_length_c   8.687
_cell_angle_alpha   62.484
_cell_angle_beta   63.388
_cell_angle_gamma   63.501
_symmetry_Int_Tables_number   1
_cell_volume   478.697
_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  0.743  0.151  0.359  1.0
  Li  Li1  1  0.265  0.849  0.655  1.0
  Li  Li2  1  0.652  0.259  0.855  1.0
  Li  Li3  1  0.851  0.656  0.264  1.0
  Mn  Mn4  1  0.014  0.001  0.991  1.0
  Mn  Mn5  1  0.349  0.354  0.350  1.0
  Mn  Mn6  1  0.492  0.503  0.502  1.0
  Mn  Mn7  1  0.147  0.150  0.148  1.0
  Mn  Mn8  1  0.657  0.650  0.658  1.0
  Fe  Fe9  1  0.849  0.846  0.848  1.0
  P  P10  1  0.057  0.754  0.443  1.0
  P  P11  1  0.443  0.050  0.750  1.0
  P  P12  1  0.753  0.441  0.055  1.0
  P  P13  1  0.246  0.549  0.951  1.0
  P  P14  1  0.559  0.953  0.247  1.0
  P  P15  1  0.936  0.246  0.553  1.0
  O  O16  1  0.464  0.901  0.684  1.0
  O  O17  1  0.687  0.457  0.910  1.0
  O  O18  1  0.906  0.689  0.458  1.0
  O  O19  1  0.063  0.924  0.260  1.0
  O  O20  1  0.003  0.813  0.609  1.0
  O  O21  1  0.248  0.609  0.428  1.0
  O  O22  1  0.254  0.075  0.899  1.0
  O  O23  1  0.457  0.233  0.590  1.0
  O  O24  1  0.180  0.390  0.994  1.0
  O  O25  1  0.611  0.423  0.249  1.0
  O  O26  1  0.090  0.744  0.925  1.0
  O  O27  1  0.389  0.015  0.188  1.0
  O  O28  1  0.605  0.993  0.824  1.0
  O  O29  1  0.911  0.249  0.079  1.0
  O  O30  1  0.392  0.574  0.756  1.0
  O  O31  1  0.819  0.604  0.003  1.0
  O  O32  1  0.574  0.757  0.394  1.0
  O  O33  1  0.751  0.923  0.089  1.0
  O  O34  1  0.743  0.397  0.587  1.0
  O  O35  1  0.949  0.186  0.406  1.0
  O  O36  1  0.922  0.088  0.748  1.0
  O  O37  1  0.101  0.304  0.507  1.0
  O  O38  1  0.313  0.520  0.100  1.0
  O  O39  1  0.556  0.097  0.307  1.0
[/CIF]
.
The crystal structure described by Li4Mn5Fe(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), and one O(15) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(19), one O(2), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(17), one O(18), and one O(3) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom. In the second Mn site, Mn(2) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Mn(3)O6 octahedra. In the third Mn site, Mn(3) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Mn(2)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) 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. In the fifth Mn site, Mn(5) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom. Fe(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) 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(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-53°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-53°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-54°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-50°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Mn(5), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(5), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Mn(5), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), 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(1), one Mn(2), one Mn(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one P(3) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Mn(1), one Fe(1), and one P(4) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the twelfth O site, O(12) is bonded in a linear geometry to one Mn(4) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Fe(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 Mn(1), one Mn(4), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(5), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Mn(5), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Fe(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(3), one Mn(5), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Mn(4), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Li(3), one Mn(1), one Fe(1), and one P(6) atom to form distorted edge-sharing OLiMnFeP trigonal pyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(5) atom. is represented by the CIF file [CIF]
data_Li4Mn5Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.476
_cell_length_b   8.599
_cell_length_c   8.687
_cell_angle_alpha   62.484
_cell_angle_beta   63.388
_cell_angle_gamma   63.501
_symmetry_Int_Tables_number   1
_cell_volume   478.697
_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  0.743  0.151  0.359  1.0
  Li  Li1  1  0.265  0.849  0.655  1.0
  Li  Li2  1  0.652  0.259  0.855  1.0
  Li  Li3  1  0.851  0.656  0.264  1.0
  Mn  Mn4  1  0.014  0.001  0.991  1.0
  Mn  Mn5  1  0.349  0.354  0.350  1.0
  Mn  Mn6  1  0.492  0.503  0.502  1.0
  Mn  Mn7  1  0.147  0.150  0.148  1.0
  Mn  Mn8  1  0.657  0.650  0.658  1.0
  Fe  Fe9  1  0.849  0.846  0.848  1.0
  P  P10  1  0.057  0.754  0.443  1.0
  P  P11  1  0.443  0.050  0.750  1.0
  P  P12  1  0.753  0.441  0.055  1.0
  P  P13  1  0.246  0.549  0.951  1.0
  P  P14  1  0.559  0.953  0.247  1.0
  P  P15  1  0.936  0.246  0.553  1.0
  O  O16  1  0.464  0.901  0.684  1.0
  O  O17  1  0.687  0.457  0.910  1.0
  O  O18  1  0.906  0.689  0.458  1.0
  O  O19  1  0.063  0.924  0.260  1.0
  O  O20  1  0.003  0.813  0.609  1.0
  O  O21  1  0.248  0.609  0.428  1.0
  O  O22  1  0.254  0.075  0.899  1.0
  O  O23  1  0.457  0.233  0.590  1.0
  O  O24  1  0.180  0.390  0.994  1.0
  O  O25  1  0.611  0.423  0.249  1.0
  O  O26  1  0.090  0.744  0.925  1.0
  O  O27  1  0.389  0.015  0.188  1.0
  O  O28  1  0.605  0.993  0.824  1.0
  O  O29  1  0.911  0.249  0.079  1.0
  O  O30  1  0.392  0.574  0.756  1.0
  O  O31  1  0.819  0.604  0.003  1.0
  O  O32  1  0.574  0.757  0.394  1.0
  O  O33  1  0.751  0.923  0.089  1.0
  O  O34  1  0.743  0.397  0.587  1.0
  O  O35  1  0.949  0.186  0.406  1.0
  O  O36  1  0.922  0.088  0.748  1.0
  O  O37  1  0.101  0.304  0.507  1.0
  O  O38  1  0.313  0.520  0.100  1.0
  O  O39  1  0.556  0.097  0.307  1.0
[/CIF]
.