The material described by Li2Mn3OF6 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(10), one F(13), and one F(2) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(7)OF5 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-71°. In the second Li site, Li(2) is bonded to one F(2), one F(3), one F(4), and one F(6) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(5)OF5 octahedra,  a cornercorner with one Mn(6)OF5 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-69°. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(23), one F(24), and one F(7) atom. In the fourth Li site, Li(4) is bonded to one O(2), one F(11), one F(5), and one F(8) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Mn(8)O2F4 octahedra,  a cornercorner with one Mn(4)OF5 octahedra,  a cornercorner with one Mn(5)OF5 octahedra,  a cornercorner with one Mn(6)OF5 octahedra,  a cornercorner with one Mn(7)OF5 octahedra,  an edgeedge with one Mn(8)O2F4 octahedra,  an edgeedge with one Mn(4)OF5 octahedra, and  an edgeedge with one Mn(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-72°. In the fifth Li site, Li(5) is bonded to one F(12), one F(20), one F(23), and one F(9) atom to form distorted LiF4 tetrahedra that share corners with two equivalent Mn(12)OF5 octahedra, corners with two equivalent Mn(6)OF5 octahedra, and  a cornercorner with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 64-74°. In the sixth Li site, Li(6) is bonded to one F(12), one F(14), one F(15), and one F(18) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(8)O2F4 octahedra,  a cornercorner with one Mn(10)OF5 octahedra,  a cornercorner with one Mn(6)OF5 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  an edgeedge with one Mn(10)OF5 octahedra, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 60-68°. In the seventh Li site, Li(7) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one F(13), one F(16), and one F(19) atom. In the eighth Li site, Li(8) is bonded to one O(4), one F(17), one F(21), and one F(22) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(11)O2F4 octahedra,  a cornercorner with one Mn(8)O2F4 octahedra,  a cornercorner with one Mn(10)OF5 octahedra,  a cornercorner with one Mn(12)OF5 octahedra,  an edgeedge with one Mn(11)O2F4 octahedra, and  an edgeedge with one Mn(10)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-70°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(18), one F(2), one F(21), one F(3), and one F(4) atom to form MnF6 octahedra that share corners with two equivalent Mn(10)OF5 octahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(8)OF3 tetrahedra,  a cornercorner with one Li(6)F4 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Mn(5)OF5 octahedra, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), one F(22), one F(3), and one F(5) atom. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one F(13), one F(16), one F(19), one F(2), one F(20), and one F(9) atom. In the fourth Mn site, Mn(4) is bonded to one O(1), one F(11), one F(24), one F(5), one F(7), and one F(8) atom to form MnOF5 octahedra that share corners with two equivalent Mn(7)OF5 octahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Mn(8)O2F4 octahedra,  an edgeedge with one Mn(12)OF5 octahedra,  an edgeedge with one Mn(5)OF5 octahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Mn site, Mn(5) is bonded to one O(2), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form distorted MnOF5 octahedra that share corners with two equivalent Mn(6)OF5 octahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Mn(1)F6 octahedra,  an edgeedge with one Mn(8)O2F4 octahedra,  an edgeedge with one Mn(4)OF5 octahedra,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-69°. In the sixth Mn site, Mn(6) is bonded to one O(2), one F(12), one F(14), one F(15), one F(6), and one F(9) atom to form distorted MnOF5 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(5)OF5 octahedra,  a cornercorner with one Li(2)F4 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra,  a cornercorner with one Li(6)F4 trigonal pyramid,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Mn(10)OF5 octahedra, and  an edgeedge with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-69°. In the seventh Mn site, Mn(7) is bonded to one O(3), one F(10), one F(11), one F(13), one F(16), and one F(7) atom to form MnOF5 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(4)OF5 octahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids, and  an edgeedge with one Mn(11)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the eighth Mn site, Mn(8) is bonded to one O(2), one O(3), one F(11), one F(14), one F(17), and one F(8) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(11)O2F4 octahedra, corners with two equivalent Mn(10)OF5 octahedra, corners with two equivalent Mn(6)OF5 octahedra, corners with two equivalent Mn(7)OF5 octahedra,  a cornercorner with one Li(8)OF3 tetrahedra,  a cornercorner with one Li(6)F4 trigonal pyramid,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Mn(4)OF5 octahedra,  an edgeedge with one Mn(5)OF5 octahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-61°. In the ninth Mn site, Mn(9) is bonded in a 8-coordinate geometry to one F(1), one F(10), one F(12), one F(15), one F(18), one F(23), one F(24), and one F(7) atom. In the tenth Mn site, Mn(10) is bonded to one O(4), one F(14), one F(15), one F(17), one F(18), and one F(21) atom to form MnOF5 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(8)O2F4 octahedra,  a cornercorner with one Li(8)OF3 tetrahedra,  a cornercorner with one Li(6)F4 trigonal pyramid,  an edgeedge with one Mn(11)O2F4 octahedra,  an edgeedge with one Mn(6)OF5 octahedra,  an edgeedge with one Li(8)OF3 tetrahedra, and  an edgeedge with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-56°. In the eleventh Mn site, Mn(11) is bonded to one O(3), one O(4), one F(16), one F(17), one F(19), and one F(22) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(12)OF5 octahedra,  a cornercorner with one Li(8)OF3 tetrahedra,  an edgeedge with one Mn(10)OF5 octahedra,  an edgeedge with one Mn(7)OF5 octahedra, and  an edgeedge with one Li(8)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the twelfth Mn site, Mn(12) is bonded to one O(1), one F(19), one F(20), one F(22), one F(23), and one F(24) atom to form MnOF5 octahedra that share corners with two equivalent Mn(11)O2F4 octahedra,  a cornercorner with one Li(8)OF3 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(12), one Mn(2), and one Mn(4) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(5), one Mn(6), and one Mn(8) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one F(12)Li2Mn2 tetrahedra,  a cornercorner with one F(8)LiMn3 trigonal pyramid, and  an edgeedge with one F(8)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(7), one Mn(11), one Mn(7), and one Mn(8) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(8), one Mn(10), one Mn(11), and one Mn(2) atom. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one Mn(9) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(3) atom to form distorted corner-sharing FLi2Mn2 tetrahedra. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Li(2), one Mn(1), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(2), one Mn(4), and one Mn(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(5), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(4), one Mn(7), and one Mn(9) atom. In the eighth F site, F(8) is bonded to one Li(4), one Mn(4), one Mn(5), and one Mn(8) atom to form distorted FLiMn3 trigonal pyramids that share  a cornercorner with one F(24)LiMn3 tetrahedra,  a cornercorner with one O(2)LiMn3 trigonal pyramid, and  an edgeedge with one O(2)LiMn3 trigonal pyramid. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(5), one Mn(3), and one Mn(6) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(7), and one Mn(9) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Li(4), one Mn(4), one Mn(7), and one Mn(8) atom. In the twelfth F site, F(12) is bonded to one Li(5), one Li(6), one Mn(6), and one Mn(9) atom to form distorted FLi2Mn2 tetrahedra that share  a cornercorner with one F(24)LiMn3 tetrahedra and  a cornercorner with one O(2)LiMn3 trigonal pyramid. In the thirteenth F site, F(13) is bonded to one Li(1), one Li(7), one Mn(3), and one Mn(7) atom to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Mn(10), one Mn(6), and one Mn(8) atom. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to one Li(6), one Mn(10), one Mn(6), and one Mn(9) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Li(7), one Mn(11), one Mn(3), and one Mn(7) atom. In the seventeenth F site, F(17) is bonded in a rectangular see-saw-like geometry to one Li(8), one Mn(10), one Mn(11), and one Mn(8) atom. In the eighteenth F site, F(18) is bonded in a 3-coordinate geometry to one Li(6), one Mn(1), one Mn(10), and one Mn(9) atom. In the nineteenth F site, F(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Mn(11), one Mn(12), and one Mn(3) atom. In the twentieth F site, F(20) is bonded in a distorted T-shaped geometry to one Li(5), one Mn(12), and one Mn(3) atom. In the twenty-first F site, F(21) is bonded in a 3-coordinate geometry to one Li(8), one Mn(1), and one Mn(10) atom. In the twenty-second F site, F(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(8), one Mn(11), one Mn(12), and one Mn(2) atom. In the twenty-third F site, F(23) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Mn(12), and one Mn(9) atom. In the twenty-fourth F site, F(24) is bonded to one Li(3), one Mn(12), one Mn(4), and one Mn(9) atom to form distorted FLiMn3 tetrahedra that share  a cornercorner with one F(12)Li2Mn2 tetrahedra and  a cornercorner with one F(8)LiMn3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   10.833
_cell_length_c   12.102
_cell_angle_alpha   116.209
_cell_angle_beta   101.025
_cell_angle_gamma   90.052
_symmetry_Int_Tables_number   1
_cell_volume   593.015
_cell_formula_units_Z   4
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  0.016  0.250  0.996  1.0
  Li  Li1  1  0.173  0.525  0.210  1.0
  Li  Li2  1  0.471  0.815  0.799  1.0
  Li  Li3  1  0.177  0.846  0.494  1.0
  Li  Li4  1  0.479  0.749  0.003  1.0
  Li  Li5  1  0.540  0.019  0.208  1.0
  Li  Li6  1  0.830  0.297  0.780  1.0
  Li  Li7  1  0.798  0.351  0.501  1.0
  Mn  Mn8  1  0.615  0.327  0.198  1.0
  Mn  Mn9  1  0.323  0.535  0.521  1.0
  Mn  Mn10  1  0.483  0.476  0.971  1.0
  Mn  Mn11  1  0.829  0.811  0.652  1.0
  Mn  Mn12  1  0.686  0.687  0.334  1.0
  Mn  Mn13  1  0.055  0.837  0.219  1.0
  Mn  Mn14  1  0.408  0.115  0.779  1.0
  Mn  Mn15  1  0.726  0.024  0.499  1.0
  Mn  Mn16  1  0.010  0.985  0.993  1.0
  Mn  Mn17  1  0.176  0.191  0.347  1.0
  Mn  Mn18  1  0.348  0.308  0.635  1.0
  Mn  Mn19  1  0.883  0.620  0.788  1.0
  O  O20  1  0.605  0.669  0.669  1.0
  O  O21  1  0.905  0.862  0.371  1.0
  O  O22  1  0.569  0.154  0.650  1.0
  O  O23  1  0.434  0.343  0.492  1.0
  F  F24  1  0.837  0.177  0.079  1.0
  F  F25  1  0.307  0.389  0.077  1.0
  F  F26  1  0.439  0.518  0.340  1.0
  F  F27  1  0.821  0.501  0.204  1.0
  F  F28  1  0.029  0.677  0.497  1.0
  F  F29  1  0.316  0.684  0.213  1.0
  F  F30  1  0.658  0.970  0.803  1.0
  F  F31  1  0.537  0.829  0.503  1.0
  F  F32  1  0.734  0.668  0.078  1.0
  F  F33  1  0.208  0.100  0.920  1.0
  F  F34  1  0.076  0.967  0.646  1.0
  F  F35  1  0.271  0.885  0.085  1.0
  F  F36  1  0.714  0.305  0.924  1.0
  F  F37  1  0.405  0.014  0.342  1.0
  F  F38  1  0.896  0.017  0.207  1.0
  F  F39  1  0.198  0.304  0.804  1.0
  F  F40  1  0.971  0.188  0.497  1.0
  F  F41  1  0.373  0.171  0.196  1.0
  F  F42  1  0.653  0.463  0.802  1.0
  F  F43  1  0.215  0.599  0.918  1.0
  F  F44  1  0.902  0.344  0.355  1.0
  F  F45  1  0.065  0.478  0.641  1.0
  F  F46  1  0.716  0.819  0.940  1.0
  F  F47  1  0.121  0.810  0.817  1.0
[/CIF]
.
The material described by Li2Mn3OF6 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(10), one F(13), and one F(2) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(7)OF5 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-71°. In the second Li site, Li(2) is bonded to one F(2), one F(3), one F(4), and one F(6) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(5)OF5 octahedra,  a cornercorner with one Mn(6)OF5 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 53-69°. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(23), one F(24), and one F(7) atom. In the fourth Li site, Li(4) is bonded to one O(2), one F(11), one F(5), and one F(8) atom to form distorted LiOF3 trigonal pyramids that share  a cornercorner with one Mn(8)O2F4 octahedra,  a cornercorner with one Mn(4)OF5 octahedra,  a cornercorner with one Mn(5)OF5 octahedra,  a cornercorner with one Mn(6)OF5 octahedra,  a cornercorner with one Mn(7)OF5 octahedra,  an edgeedge with one Mn(8)O2F4 octahedra,  an edgeedge with one Mn(4)OF5 octahedra, and  an edgeedge with one Mn(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 52-72°. In the fifth Li site, Li(5) is bonded to one F(12), one F(20), one F(23), and one F(9) atom to form distorted LiF4 tetrahedra that share corners with two equivalent Mn(12)OF5 octahedra, corners with two equivalent Mn(6)OF5 octahedra, and  a cornercorner with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 64-74°. In the sixth Li site, Li(6) is bonded to one F(12), one F(14), one F(15), and one F(18) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(8)O2F4 octahedra,  a cornercorner with one Mn(10)OF5 octahedra,  a cornercorner with one Mn(6)OF5 octahedra,  a cornercorner with one Li(5)F4 tetrahedra,  an edgeedge with one Mn(10)OF5 octahedra, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 60-68°. In the seventh Li site, Li(7) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one F(13), one F(16), and one F(19) atom. In the eighth Li site, Li(8) is bonded to one O(4), one F(17), one F(21), and one F(22) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(11)O2F4 octahedra,  a cornercorner with one Mn(8)O2F4 octahedra,  a cornercorner with one Mn(10)OF5 octahedra,  a cornercorner with one Mn(12)OF5 octahedra,  an edgeedge with one Mn(11)O2F4 octahedra, and  an edgeedge with one Mn(10)OF5 octahedra. The corner-sharing octahedral tilt angles range from 57-70°. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(18), one F(2), one F(21), one F(3), and one F(4) atom to form MnF6 octahedra that share corners with two equivalent Mn(10)OF5 octahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(8)OF3 tetrahedra,  a cornercorner with one Li(6)F4 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Mn(5)OF5 octahedra, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), one F(22), one F(3), and one F(5) atom. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one F(13), one F(16), one F(19), one F(2), one F(20), and one F(9) atom. In the fourth Mn site, Mn(4) is bonded to one O(1), one F(11), one F(24), one F(5), one F(7), and one F(8) atom to form MnOF5 octahedra that share corners with two equivalent Mn(7)OF5 octahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Mn(8)O2F4 octahedra,  an edgeedge with one Mn(12)OF5 octahedra,  an edgeedge with one Mn(5)OF5 octahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-56°. In the fifth Mn site, Mn(5) is bonded to one O(2), one F(3), one F(4), one F(5), one F(6), and one F(8) atom to form distorted MnOF5 octahedra that share corners with two equivalent Mn(6)OF5 octahedra,  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Mn(1)F6 octahedra,  an edgeedge with one Mn(8)O2F4 octahedra,  an edgeedge with one Mn(4)OF5 octahedra,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-69°. In the sixth Mn site, Mn(6) is bonded to one O(2), one F(12), one F(14), one F(15), one F(6), and one F(9) atom to form distorted MnOF5 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(5)OF5 octahedra,  a cornercorner with one Li(2)F4 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra,  a cornercorner with one Li(6)F4 trigonal pyramid,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Mn(10)OF5 octahedra, and  an edgeedge with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-69°. In the seventh Mn site, Mn(7) is bonded to one O(3), one F(10), one F(11), one F(13), one F(16), and one F(7) atom to form MnOF5 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(4)OF5 octahedra,  a cornercorner with one Li(4)OF3 trigonal pyramid, corners with two equivalent Li(1)F4 trigonal pyramids, and  an edgeedge with one Mn(11)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the eighth Mn site, Mn(8) is bonded to one O(2), one O(3), one F(11), one F(14), one F(17), and one F(8) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(11)O2F4 octahedra, corners with two equivalent Mn(10)OF5 octahedra, corners with two equivalent Mn(6)OF5 octahedra, corners with two equivalent Mn(7)OF5 octahedra,  a cornercorner with one Li(8)OF3 tetrahedra,  a cornercorner with one Li(6)F4 trigonal pyramid,  a cornercorner with one Li(4)OF3 trigonal pyramid,  an edgeedge with one Mn(4)OF5 octahedra,  an edgeedge with one Mn(5)OF5 octahedra, and  an edgeedge with one Li(4)OF3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 46-61°. In the ninth Mn site, Mn(9) is bonded in a 8-coordinate geometry to one F(1), one F(10), one F(12), one F(15), one F(18), one F(23), one F(24), and one F(7) atom. In the tenth Mn site, Mn(10) is bonded to one O(4), one F(14), one F(15), one F(17), one F(18), and one F(21) atom to form MnOF5 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(8)O2F4 octahedra,  a cornercorner with one Li(8)OF3 tetrahedra,  a cornercorner with one Li(6)F4 trigonal pyramid,  an edgeedge with one Mn(11)O2F4 octahedra,  an edgeedge with one Mn(6)OF5 octahedra,  an edgeedge with one Li(8)OF3 tetrahedra, and  an edgeedge with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 49-56°. In the eleventh Mn site, Mn(11) is bonded to one O(3), one O(4), one F(16), one F(17), one F(19), and one F(22) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(8)O2F4 octahedra, corners with two equivalent Mn(12)OF5 octahedra,  a cornercorner with one Li(8)OF3 tetrahedra,  an edgeedge with one Mn(10)OF5 octahedra,  an edgeedge with one Mn(7)OF5 octahedra, and  an edgeedge with one Li(8)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the twelfth Mn site, Mn(12) is bonded to one O(1), one F(19), one F(20), one F(22), one F(23), and one F(24) atom to form MnOF5 octahedra that share corners with two equivalent Mn(11)O2F4 octahedra,  a cornercorner with one Li(8)OF3 tetrahedra, corners with two equivalent Li(5)F4 tetrahedra, and  an edgeedge with one Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(12), one Mn(2), and one Mn(4) atom. In the second O site, O(2) is bonded to one Li(4), one Mn(5), one Mn(6), and one Mn(8) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one F(12)Li2Mn2 tetrahedra,  a cornercorner with one F(8)LiMn3 trigonal pyramid, and  an edgeedge with one F(8)LiMn3 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(7), one Mn(11), one Mn(7), and one Mn(8) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(8), one Mn(10), one Mn(11), and one Mn(2) atom. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one Mn(9) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(3) atom to form distorted corner-sharing FLi2Mn2 tetrahedra. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a trigonal non-coplanar geometry to one Li(2), one Mn(1), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(4), one Mn(2), one Mn(4), and one Mn(5) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(5), and one Mn(6) atom. In the seventh F site, F(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(4), one Mn(7), and one Mn(9) atom. In the eighth F site, F(8) is bonded to one Li(4), one Mn(4), one Mn(5), and one Mn(8) atom to form distorted FLiMn3 trigonal pyramids that share  a cornercorner with one F(24)LiMn3 tetrahedra,  a cornercorner with one O(2)LiMn3 trigonal pyramid, and  an edgeedge with one O(2)LiMn3 trigonal pyramid. In the ninth F site, F(9) is bonded in a distorted T-shaped geometry to one Li(5), one Mn(3), and one Mn(6) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(7), and one Mn(9) atom. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Li(4), one Mn(4), one Mn(7), and one Mn(8) atom. In the twelfth F site, F(12) is bonded to one Li(5), one Li(6), one Mn(6), and one Mn(9) atom to form distorted FLi2Mn2 tetrahedra that share  a cornercorner with one F(24)LiMn3 tetrahedra and  a cornercorner with one O(2)LiMn3 trigonal pyramid. In the thirteenth F site, F(13) is bonded to one Li(1), one Li(7), one Mn(3), and one Mn(7) atom to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(6), one Mn(10), one Mn(6), and one Mn(8) atom. In the fifteenth F site, F(15) is bonded in a 3-coordinate geometry to one Li(6), one Mn(10), one Mn(6), and one Mn(9) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Li(7), one Mn(11), one Mn(3), and one Mn(7) atom. In the seventeenth F site, F(17) is bonded in a rectangular see-saw-like geometry to one Li(8), one Mn(10), one Mn(11), and one Mn(8) atom. In the eighteenth F site, F(18) is bonded in a 3-coordinate geometry to one Li(6), one Mn(1), one Mn(10), and one Mn(9) atom. In the nineteenth F site, F(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Mn(11), one Mn(12), and one Mn(3) atom. In the twentieth F site, F(20) is bonded in a distorted T-shaped geometry to one Li(5), one Mn(12), and one Mn(3) atom. In the twenty-first F site, F(21) is bonded in a 3-coordinate geometry to one Li(8), one Mn(1), and one Mn(10) atom. In the twenty-second F site, F(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(8), one Mn(11), one Mn(12), and one Mn(2) atom. In the twenty-third F site, F(23) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Mn(12), and one Mn(9) atom. In the twenty-fourth F site, F(24) is bonded to one Li(3), one Mn(12), one Mn(4), and one Mn(9) atom to form distorted FLiMn3 tetrahedra that share  a cornercorner with one F(12)Li2Mn2 tetrahedra and  a cornercorner with one F(8)LiMn3 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   10.833
_cell_length_c   12.102
_cell_angle_alpha   116.209
_cell_angle_beta   101.025
_cell_angle_gamma   90.052
_symmetry_Int_Tables_number   1
_cell_volume   593.015
_cell_formula_units_Z   4
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  0.016  0.250  0.996  1.0
  Li  Li1  1  0.173  0.525  0.210  1.0
  Li  Li2  1  0.471  0.815  0.799  1.0
  Li  Li3  1  0.177  0.846  0.494  1.0
  Li  Li4  1  0.479  0.749  0.003  1.0
  Li  Li5  1  0.540  0.019  0.208  1.0
  Li  Li6  1  0.830  0.297  0.780  1.0
  Li  Li7  1  0.798  0.351  0.501  1.0
  Mn  Mn8  1  0.615  0.327  0.198  1.0
  Mn  Mn9  1  0.323  0.535  0.521  1.0
  Mn  Mn10  1  0.483  0.476  0.971  1.0
  Mn  Mn11  1  0.829  0.811  0.652  1.0
  Mn  Mn12  1  0.686  0.687  0.334  1.0
  Mn  Mn13  1  0.055  0.837  0.219  1.0
  Mn  Mn14  1  0.408  0.115  0.779  1.0
  Mn  Mn15  1  0.726  0.024  0.499  1.0
  Mn  Mn16  1  0.010  0.985  0.993  1.0
  Mn  Mn17  1  0.176  0.191  0.347  1.0
  Mn  Mn18  1  0.348  0.308  0.635  1.0
  Mn  Mn19  1  0.883  0.620  0.788  1.0
  O  O20  1  0.605  0.669  0.669  1.0
  O  O21  1  0.905  0.862  0.371  1.0
  O  O22  1  0.569  0.154  0.650  1.0
  O  O23  1  0.434  0.343  0.492  1.0
  F  F24  1  0.837  0.177  0.079  1.0
  F  F25  1  0.307  0.389  0.077  1.0
  F  F26  1  0.439  0.518  0.340  1.0
  F  F27  1  0.821  0.501  0.204  1.0
  F  F28  1  0.029  0.677  0.497  1.0
  F  F29  1  0.316  0.684  0.213  1.0
  F  F30  1  0.658  0.970  0.803  1.0
  F  F31  1  0.537  0.829  0.503  1.0
  F  F32  1  0.734  0.668  0.078  1.0
  F  F33  1  0.208  0.100  0.920  1.0
  F  F34  1  0.076  0.967  0.646  1.0
  F  F35  1  0.271  0.885  0.085  1.0
  F  F36  1  0.714  0.305  0.924  1.0
  F  F37  1  0.405  0.014  0.342  1.0
  F  F38  1  0.896  0.017  0.207  1.0
  F  F39  1  0.198  0.304  0.804  1.0
  F  F40  1  0.971  0.188  0.497  1.0
  F  F41  1  0.373  0.171  0.196  1.0
  F  F42  1  0.653  0.463  0.802  1.0
  F  F43  1  0.215  0.599  0.918  1.0
  F  F44  1  0.902  0.344  0.355  1.0
  F  F45  1  0.065  0.478  0.641  1.0
  F  F46  1  0.716  0.819  0.940  1.0
  F  F47  1  0.121  0.810  0.817  1.0
[/CIF]
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