The structure described by Li6Mn3Fe(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 5-coordinate geometry to one O(11), one O(14), 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. There are three inequivalent Mn sites. In the first Mn site, Mn(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 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 second Mn site, Mn(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 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 third Mn site, Mn(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 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. Fe(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 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 Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. 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 Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(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 Mn(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 Mn(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 Mn(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 Fe(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 Mn(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 Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Mn(2), and one P(3) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Li(6), one Fe(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(5), 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 Li(2), one Mn(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 Fe(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 Mn(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Mn(3), and one P(5) atom to form distorted corner-sharing OLi3MnP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Fe(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 Mn(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Mn(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 Mn(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 Fe(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 Mn(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 Mn(3), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Mn3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.566
_cell_length_b   8.623
_cell_length_c   8.645
_cell_angle_alpha   61.791
_cell_angle_beta   61.792
_cell_angle_gamma   60.887
_symmetry_Int_Tables_number   1
_cell_volume   466.573
_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  0.002  0.962  0.005  1.0
  Li  Li1  1  0.843  0.239  0.645  1.0
  Li  Li2  1  0.492  0.514  0.523  1.0
  Li  Li3  1  0.155  0.743  0.343  1.0
  Li  Li4  1  0.744  0.342  0.145  1.0
  Li  Li5  1  0.335  0.165  0.752  1.0
  Mn  Mn6  1  0.849  0.857  0.864  1.0
  Mn  Mn7  1  0.641  0.646  0.643  1.0
  Mn  Mn8  1  0.358  0.350  0.351  1.0
  Fe  Fe9  1  0.146  0.146  0.151  1.0
  P  P10  1  0.252  0.953  0.551  1.0
  P  P11  1  0.954  0.548  0.256  1.0
  P  P12  1  0.548  0.244  0.948  1.0
  P  P13  1  0.454  0.748  0.039  1.0
  P  P14  1  0.033  0.464  0.755  1.0
  P  P15  1  0.753  0.052  0.455  1.0
  O  O16  1  0.716  0.880  0.497  1.0
  O  O17  1  0.483  0.701  0.876  1.0
  O  O18  1  0.083  0.950  0.732  1.0
  O  O19  1  0.871  0.480  0.711  1.0
  O  O20  1  0.416  0.762  0.565  1.0
  O  O21  1  0.197  0.987  0.388  1.0
  O  O22  1  0.932  0.736  0.103  1.0
  O  O23  1  0.773  0.543  0.429  1.0
  O  O24  1  0.571  0.390  0.754  1.0
  O  O25  1  0.615  0.799  0.010  1.0
  O  O26  1  0.257  0.908  0.069  1.0
  O  O27  1  0.992  0.637  0.796  1.0
  O  O28  1  0.994  0.387  0.197  1.0
  O  O29  1  0.744  0.079  0.932  1.0
  O  O30  1  0.387  0.182  0.991  1.0
  O  O31  1  0.435  0.585  0.228  1.0
  O  O32  1  0.225  0.443  0.598  1.0
  O  O33  1  0.060  0.277  0.917  1.0
  O  O34  1  0.798  0.047  0.609  1.0
  O  O35  1  0.582  0.242  0.427  1.0
  O  O36  1  0.118  0.514  0.314  1.0
  O  O37  1  0.910  0.078  0.262  1.0
  O  O38  1  0.526  0.306  0.098  1.0
  O  O39  1  0.309  0.113  0.520  1.0
[/CIF]
.
The structure described by Li6Mn3Fe(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 5-coordinate geometry to one O(11), one O(14), 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. There are three inequivalent Mn sites. In the first Mn site, Mn(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 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 second Mn site, Mn(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 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 third Mn site, Mn(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 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. Fe(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 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 Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. 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 Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-44°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(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 Mn(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 Mn(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 Mn(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 Fe(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 Mn(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 Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Mn(2), and one P(3) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Li(6), one Fe(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(5), 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 Li(2), one Mn(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 Fe(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 Mn(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Mn(3), and one P(5) atom to form distorted corner-sharing OLi3MnP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Fe(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 Mn(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Mn(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 Mn(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 Fe(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 Mn(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 Mn(3), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Mn3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.566
_cell_length_b   8.623
_cell_length_c   8.645
_cell_angle_alpha   61.791
_cell_angle_beta   61.792
_cell_angle_gamma   60.887
_symmetry_Int_Tables_number   1
_cell_volume   466.573
_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  0.002  0.962  0.005  1.0
  Li  Li1  1  0.843  0.239  0.645  1.0
  Li  Li2  1  0.492  0.514  0.523  1.0
  Li  Li3  1  0.155  0.743  0.343  1.0
  Li  Li4  1  0.744  0.342  0.145  1.0
  Li  Li5  1  0.335  0.165  0.752  1.0
  Mn  Mn6  1  0.849  0.857  0.864  1.0
  Mn  Mn7  1  0.641  0.646  0.643  1.0
  Mn  Mn8  1  0.358  0.350  0.351  1.0
  Fe  Fe9  1  0.146  0.146  0.151  1.0
  P  P10  1  0.252  0.953  0.551  1.0
  P  P11  1  0.954  0.548  0.256  1.0
  P  P12  1  0.548  0.244  0.948  1.0
  P  P13  1  0.454  0.748  0.039  1.0
  P  P14  1  0.033  0.464  0.755  1.0
  P  P15  1  0.753  0.052  0.455  1.0
  O  O16  1  0.716  0.880  0.497  1.0
  O  O17  1  0.483  0.701  0.876  1.0
  O  O18  1  0.083  0.950  0.732  1.0
  O  O19  1  0.871  0.480  0.711  1.0
  O  O20  1  0.416  0.762  0.565  1.0
  O  O21  1  0.197  0.987  0.388  1.0
  O  O22  1  0.932  0.736  0.103  1.0
  O  O23  1  0.773  0.543  0.429  1.0
  O  O24  1  0.571  0.390  0.754  1.0
  O  O25  1  0.615  0.799  0.010  1.0
  O  O26  1  0.257  0.908  0.069  1.0
  O  O27  1  0.992  0.637  0.796  1.0
  O  O28  1  0.994  0.387  0.197  1.0
  O  O29  1  0.744  0.079  0.932  1.0
  O  O30  1  0.387  0.182  0.991  1.0
  O  O31  1  0.435  0.585  0.228  1.0
  O  O32  1  0.225  0.443  0.598  1.0
  O  O33  1  0.060  0.277  0.917  1.0
  O  O34  1  0.798  0.047  0.609  1.0
  O  O35  1  0.582  0.242  0.427  1.0
  O  O36  1  0.118  0.514  0.314  1.0
  O  O37  1  0.910  0.078  0.262  1.0
  O  O38  1  0.526  0.306  0.098  1.0
  O  O39  1  0.309  0.113  0.520  1.0
[/CIF]
.