The structure described by Li4Mn3OF8 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(12), one F(2), and one F(4) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(5)OF5 pentagonal pyramids,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra, and  a cornercorner with one Li(9)F5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(13), and one F(3) atom to form LiOF3 tetrahedra that share  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(5)OF5 pentagonal pyramids,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 19°. In the third Li site, Li(3) is bonded to one F(10), one F(3), one F(5), and one F(6) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra, and  a cornercorner with one Li(6)OF3 tetrahedra. In the fourth Li site, Li(4) is bonded to one F(19), one F(4), one F(7), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(3)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(7)OF3 tetrahedra, and  an edgeedge with one Li(9)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 63-71°. In the fifth Li site, Li(5) is bonded to one F(11), one F(6), one F(7), and one F(8) atom to form corner-sharing LiF4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(3), one F(10), one F(12), and one F(15) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  a cornercorner with one Li(9)F5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(2), one F(13), one F(14), and one F(9) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one Mn(3)OF5 octahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra, and  an edgeedge with one Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles are 71°. In the eighth Li site, Li(8) is bonded in a rectangular see-saw-like geometry to one F(11), one F(16), one F(17), and one F(18) atom. In the ninth Li site, Li(9) is bonded to one F(15), one F(17), one F(19), one F(21), and one F(4) atom to form distorted LiF5 trigonal bipyramids that share corners with two equivalent Mn(9)F6 octahedra, corners with two equivalent Mn(3)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra, and  an edgeedge with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the tenth Li site, Li(10) is bonded to one F(14), one F(18), one F(20), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(9)F6 octahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 20°. In the eleventh Li site, Li(11) is bonded to one F(13), one F(21), one F(22), and one F(24) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(9)F6 octahedra,  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(5)OF5 pentagonal pyramids,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra,  a cornercorner with one Li(7)OF3 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Mn(9)F6 octahedra, and  an edgeedge with one Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 62-66°. In the twelfth Li site, Li(12) is bonded to one F(12), one F(20), one F(23), and one F(24) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(9)F6 octahedra, corners with two equivalent Mn(5)OF5 pentagonal pyramids,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra, and  a cornercorner with one Li(6)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are nine inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(6), and one F(7) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(3), one F(10), one F(12), one F(20), one F(23), and one F(5) atom. In the third Mn site, Mn(3) is bonded to one O(2), one F(13), one F(19), one F(21), one F(22), and one F(9) atom to form distorted MnOF5 octahedra that share  a cornercorner with one Mn(5)OF5 pentagonal pyramid,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra,  a cornercorner with one Li(7)OF3 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with two equivalent Li(9)F5 trigonal bipyramids,  an edgeedge with one Mn(9)F6 octahedra,  an edgeedge with one Li(11)F4 tetrahedra, and  an edgeedge with one Li(7)OF3 tetrahedra. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one O(3), one F(10), one F(11), one F(15), one F(17), one F(6), and one F(8) atom. In the fifth Mn site, Mn(5) is bonded to one O(1), one F(1), one F(2), one F(22), one F(23), and one F(24) atom to form distorted MnOF5 pentagonal pyramids that share  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(11)F4 tetrahedra, corners with two equivalent Li(12)F4 tetrahedra, corners with two equivalent Li(2)OF3 tetrahedra, and  an edgeedge with one Mn(9)F6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one O(2), one F(11), one F(14), one F(16), one F(8), and one F(9) atom. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(3), one F(12), one F(15), one F(19), one F(2), and one F(4) atom. In the eighth Mn site, Mn(8) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(13), one F(14), one F(3), and one F(5) atom. In the ninth Mn site, Mn(9) is bonded to one F(16), one F(17), one F(18), one F(21), one F(22), and one F(24) atom to form distorted MnF6 octahedra that share  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra, corners with two equivalent Li(9)F5 trigonal bipyramids,  an edgeedge with one Mn(3)OF5 octahedra,  an edgeedge with one Mn(5)OF5 pentagonal pyramid, and  an edgeedge with one Li(11)F4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Mn(1), one Mn(5), and one Mn(8) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one F(24)Li2Mn2 tetrahedra,  a cornercorner with one F(5)Li2Mn2 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra, and  a cornercorner with one F(6)Li2Mn2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(7), one Mn(3), one Mn(6), and one Mn(8) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one F(5)Li2Mn2 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra,  a cornercorner with one F(11)Li2Mn2 trigonal pyramid,  a cornercorner with one F(19)Li2Mn2 trigonal pyramid, and  a cornercorner with one F(21)Li2Mn2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(6), one Mn(2), one Mn(4), and one Mn(7) atom to form OLiMn3 tetrahedra that share  a cornercorner with one F(5)Li2Mn2 tetrahedra,  a cornercorner with one F(11)Li2Mn2 trigonal pyramid,  a cornercorner with one F(19)Li2Mn2 trigonal pyramid, and  a cornercorner with one F(6)Li2Mn2 trigonal pyramid. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one Mn(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), one Mn(5), and one Mn(7) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one Mn(8) atom. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Li(9), and one Mn(7) atom. In the fifth F site, F(5) is bonded to one Li(10), one Li(3), one Mn(2), and one Mn(8) atom to form FLi2Mn2 tetrahedra that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, and  a cornercorner with one F(6)Li2Mn2 trigonal pyramid. In the sixth F site, F(6) is bonded to one Li(3), one Li(5), one Mn(1), and one Mn(4) atom to form distorted FLi2Mn2 trigonal pyramids that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra,  a cornercorner with one F(5)Li2Mn2 tetrahedra, and  an edgeedge with one F(11)Li2Mn2 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Li(5), and one Mn(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(5), one Mn(4), and one Mn(6) atom. In the ninth F site, F(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(7), one Mn(3), and one Mn(6) atom. In the tenth F site, F(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Mn(2), and one Mn(4) atom. In the eleventh F site, F(11) is bonded to one Li(5), one Li(8), one Mn(4), and one Mn(6) atom to form distorted FLi2Mn2 trigonal pyramids that share  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, and  an edgeedge with one F(6)Li2Mn2 trigonal pyramid. In the twelfth F site, F(12) is bonded in a 5-coordinate geometry to one Li(1), one Li(12), one Li(6), one Mn(2), and one Mn(7) atom. In the thirteenth F site, F(13) is bonded in a 5-coordinate geometry to one Li(11), one Li(2), one Li(7), one Mn(3), and one Mn(8) atom. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(10), one Li(7), one Mn(6), and one Mn(8) atom. In the fifteenth F site, F(15) is bonded in a rectangular see-saw-like geometry to one Li(6), one Li(9), one Mn(4), and one Mn(7) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal planar geometry to one Li(8), one Mn(6), and one Mn(9) atom. In the seventeenth F site, F(17) is bonded in a 3-coordinate geometry to one Li(8), one Li(9), one Mn(4), and one Mn(9) atom. In the eighteenth F site, F(18) is bonded in a distorted T-shaped geometry to one Li(10), one Li(8), and one Mn(9) atom. In the nineteenth F site, F(19) is bonded to one Li(4), one Li(9), one Mn(3), and one Mn(7) atom to form distorted FLi2Mn2 trigonal pyramids that share  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra, and corners with two equivalent F(21)Li2Mn2 trigonal pyramids. In the twentieth F site, F(20) is bonded in a distorted T-shaped geometry to one Li(10), one Li(12), and one Mn(2) atom. In the twenty-first F site, F(21) is bonded to one Li(11), one Li(9), one Mn(3), and one Mn(9) atom to form distorted FLi2Mn2 trigonal pyramids that share  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra, corners with two equivalent F(19)Li2Mn2 trigonal pyramids,  an edgeedge with one F(24)Li2Mn2 tetrahedra, and  an edgeedge with one F(22)LiMn3 tetrahedra. In the twenty-second F site, F(22) is bonded to one Li(11), one Mn(3), one Mn(5), and one Mn(9) atom to form distorted FLiMn3 tetrahedra that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one F(24)Li2Mn2 tetrahedra,  a cornercorner with one F(19)Li2Mn2 trigonal pyramid,  a cornercorner with one F(21)Li2Mn2 trigonal pyramid,  an edgeedge with one F(24)Li2Mn2 tetrahedra, and  an edgeedge with one F(21)Li2Mn2 trigonal pyramid. In the twenty-third F site, F(23) is bonded in a distorted trigonal planar geometry to one Li(12), one Mn(2), and one Mn(5) atom. In the twenty-fourth F site, F(24) is bonded to one Li(11), one Li(12), one Mn(5), and one Mn(9) atom to form distorted FLi2Mn2 tetrahedra that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra,  an edgeedge with one F(22)LiMn3 tetrahedra, and  an edgeedge with one F(21)Li2Mn2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.060
_cell_length_b   10.252
_cell_length_c   10.336
_cell_angle_alpha   82.808
_cell_angle_beta   90.268
_cell_angle_gamma   88.512
_symmetry_Int_Tables_number   1
_cell_volume   531.821
_cell_formula_units_Z   3
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  0.493  0.788  0.992  1.0
  Li  Li1  1  0.500  0.992  0.195  1.0
  Li  Li2  1  0.441  0.874  0.462  1.0
  Li  Li3  1  0.401  0.545  0.130  1.0
  Li  Li4  1  0.376  0.605  0.393  1.0
  Li  Li5  1  0.493  0.734  0.720  1.0
  Li  Li6  1  0.454  0.269  0.266  1.0
  Li  Li7  1  0.395  0.387  0.634  1.0
  Li  Li8  1  0.452  0.492  0.878  1.0
  Li  Li9  1  0.439  0.136  0.543  1.0
  Li  Li10  1  0.498  0.211  0.985  1.0
  Li  Li11  1  0.512  0.013  0.791  1.0
  Mn  Mn12  1  0.989  0.801  0.251  1.0
  Mn  Mn13  1  0.979  0.906  0.665  1.0
  Mn  Mn14  1  0.935  0.340  0.104  1.0
  Mn  Mn15  1  0.956  0.617  0.594  1.0
  Mn  Mn16  1  0.000  0.995  0.007  1.0
  Mn  Mn17  1  0.887  0.384  0.407  1.0
  Mn  Mn18  1  0.959  0.657  0.890  1.0
  Mn  Mn19  1  0.971  0.093  0.324  1.0
  Mn  Mn20  1  0.953  0.265  0.780  1.0
  O  O21  1  0.139  0.980  0.193  1.0
  O  O22  1  0.095  0.282  0.281  1.0
  O  O23  1  0.135  0.726  0.723  1.0
  F  F24  1  0.679  0.875  0.102  1.0
  F  F25  1  0.134  0.790  0.007  1.0
  F  F26  1  0.694  0.932  0.343  1.0
  F  F27  1  0.617  0.617  0.000  1.0
  F  F28  1  0.198  0.008  0.499  1.0
  F  F29  1  0.184  0.753  0.438  1.0
  F  F30  1  0.204  0.631  0.236  1.0
  F  F31  1  0.732  0.578  0.423  1.0
  F  F32  1  0.628  0.423  0.219  1.0
  F  F33  1  0.679  0.791  0.576  1.0
  F  F34  1  0.205  0.480  0.499  1.0
  F  F35  1  0.654  0.841  0.834  1.0
  F  F36  1  0.631  0.165  0.151  1.0
  F  F37  1  0.645  0.207  0.410  1.0
  F  F38  1  0.675  0.576  0.751  1.0
  F  F39  1  0.752  0.357  0.612  1.0
  F  F40  1  0.188  0.436  0.769  1.0
  F  F41  1  0.248  0.224  0.653  1.0
  F  F42  1  0.159  0.495  0.012  1.0
  F  F43  1  0.696  0.049  0.642  1.0
  F  F44  1  0.692  0.356  0.933  1.0
  F  F45  1  0.142  0.211  0.974  1.0
  F  F46  1  0.159  0.003  0.819  1.0
  F  F47  1  0.700  0.110  0.891  1.0
[/CIF]
.
The structure described by Li4Mn3OF8 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(12), one F(2), and one F(4) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(5)OF5 pentagonal pyramids,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra, and  a cornercorner with one Li(9)F5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(13), and one F(3) atom to form LiOF3 tetrahedra that share  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(5)OF5 pentagonal pyramids,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 19°. In the third Li site, Li(3) is bonded to one F(10), one F(3), one F(5), and one F(6) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra, and  a cornercorner with one Li(6)OF3 tetrahedra. In the fourth Li site, Li(4) is bonded to one F(19), one F(4), one F(7), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(3)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(5)F4 tetrahedra,  a cornercorner with one Li(7)OF3 tetrahedra, and  an edgeedge with one Li(9)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 63-71°. In the fifth Li site, Li(5) is bonded to one F(11), one F(6), one F(7), and one F(8) atom to form corner-sharing LiF4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(3), one F(10), one F(12), and one F(15) atom to form LiOF3 tetrahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  a cornercorner with one Li(9)F5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(2), one F(13), one F(14), and one F(9) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one Mn(3)OF5 octahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(4)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra, and  an edgeedge with one Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles are 71°. In the eighth Li site, Li(8) is bonded in a rectangular see-saw-like geometry to one F(11), one F(16), one F(17), and one F(18) atom. In the ninth Li site, Li(9) is bonded to one F(15), one F(17), one F(19), one F(21), and one F(4) atom to form distorted LiF5 trigonal bipyramids that share corners with two equivalent Mn(9)F6 octahedra, corners with two equivalent Mn(3)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(6)OF3 tetrahedra, and  an edgeedge with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the tenth Li site, Li(10) is bonded to one F(14), one F(18), one F(20), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(9)F6 octahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 20°. In the eleventh Li site, Li(11) is bonded to one F(13), one F(21), one F(22), and one F(24) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(9)F6 octahedra,  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(5)OF5 pentagonal pyramids,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra,  a cornercorner with one Li(7)OF3 tetrahedra,  a cornercorner with one Li(9)F5 trigonal bipyramid,  an edgeedge with one Mn(9)F6 octahedra, and  an edgeedge with one Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 62-66°. In the twelfth Li site, Li(12) is bonded to one F(12), one F(20), one F(23), and one F(24) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(9)F6 octahedra, corners with two equivalent Mn(5)OF5 pentagonal pyramids,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra, and  a cornercorner with one Li(6)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are nine inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one F(1), one F(2), one F(3), one F(6), and one F(7) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(3), one F(10), one F(12), one F(20), one F(23), and one F(5) atom. In the third Mn site, Mn(3) is bonded to one O(2), one F(13), one F(19), one F(21), one F(22), and one F(9) atom to form distorted MnOF5 octahedra that share  a cornercorner with one Mn(5)OF5 pentagonal pyramid,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra,  a cornercorner with one Li(7)OF3 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with two equivalent Li(9)F5 trigonal bipyramids,  an edgeedge with one Mn(9)F6 octahedra,  an edgeedge with one Li(11)F4 tetrahedra, and  an edgeedge with one Li(7)OF3 tetrahedra. In the fourth Mn site, Mn(4) is bonded in a 7-coordinate geometry to one O(3), one F(10), one F(11), one F(15), one F(17), one F(6), and one F(8) atom. In the fifth Mn site, Mn(5) is bonded to one O(1), one F(1), one F(2), one F(22), one F(23), and one F(24) atom to form distorted MnOF5 pentagonal pyramids that share  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(11)F4 tetrahedra, corners with two equivalent Li(12)F4 tetrahedra, corners with two equivalent Li(2)OF3 tetrahedra, and  an edgeedge with one Mn(9)F6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth Mn site, Mn(6) is bonded in a 6-coordinate geometry to one O(2), one F(11), one F(14), one F(16), one F(8), and one F(9) atom. In the seventh Mn site, Mn(7) is bonded in a 6-coordinate geometry to one O(3), one F(12), one F(15), one F(19), one F(2), and one F(4) atom. In the eighth Mn site, Mn(8) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(13), one F(14), one F(3), and one F(5) atom. In the ninth Mn site, Mn(9) is bonded to one F(16), one F(17), one F(18), one F(21), one F(22), and one F(24) atom to form distorted MnF6 octahedra that share  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(11)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra, corners with two equivalent Li(9)F5 trigonal bipyramids,  an edgeedge with one Mn(3)OF5 octahedra,  an edgeedge with one Mn(5)OF5 pentagonal pyramid, and  an edgeedge with one Li(11)F4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Mn(1), one Mn(5), and one Mn(8) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one F(24)Li2Mn2 tetrahedra,  a cornercorner with one F(5)Li2Mn2 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra, and  a cornercorner with one F(6)Li2Mn2 trigonal pyramid. In the second O site, O(2) is bonded to one Li(7), one Mn(3), one Mn(6), and one Mn(8) atom to form OLiMn3 tetrahedra that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one F(5)Li2Mn2 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra,  a cornercorner with one F(11)Li2Mn2 trigonal pyramid,  a cornercorner with one F(19)Li2Mn2 trigonal pyramid, and  a cornercorner with one F(21)Li2Mn2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(6), one Mn(2), one Mn(4), and one Mn(7) atom to form OLiMn3 tetrahedra that share  a cornercorner with one F(5)Li2Mn2 tetrahedra,  a cornercorner with one F(11)Li2Mn2 trigonal pyramid,  a cornercorner with one F(19)Li2Mn2 trigonal pyramid, and  a cornercorner with one F(6)Li2Mn2 trigonal pyramid. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one Mn(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), one Mn(5), and one Mn(7) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one Mn(8) atom. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Li(9), and one Mn(7) atom. In the fifth F site, F(5) is bonded to one Li(10), one Li(3), one Mn(2), and one Mn(8) atom to form FLi2Mn2 tetrahedra that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, and  a cornercorner with one F(6)Li2Mn2 trigonal pyramid. In the sixth F site, F(6) is bonded to one Li(3), one Li(5), one Mn(1), and one Mn(4) atom to form distorted FLi2Mn2 trigonal pyramids that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra,  a cornercorner with one F(5)Li2Mn2 tetrahedra, and  an edgeedge with one F(11)Li2Mn2 trigonal pyramid. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Li(5), and one Mn(1) atom. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(5), one Mn(4), and one Mn(6) atom. In the ninth F site, F(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(7), one Mn(3), and one Mn(6) atom. In the tenth F site, F(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Mn(2), and one Mn(4) atom. In the eleventh F site, F(11) is bonded to one Li(5), one Li(8), one Mn(4), and one Mn(6) atom to form distorted FLi2Mn2 trigonal pyramids that share  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, and  an edgeedge with one F(6)Li2Mn2 trigonal pyramid. In the twelfth F site, F(12) is bonded in a 5-coordinate geometry to one Li(1), one Li(12), one Li(6), one Mn(2), and one Mn(7) atom. In the thirteenth F site, F(13) is bonded in a 5-coordinate geometry to one Li(11), one Li(2), one Li(7), one Mn(3), and one Mn(8) atom. In the fourteenth F site, F(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(10), one Li(7), one Mn(6), and one Mn(8) atom. In the fifteenth F site, F(15) is bonded in a rectangular see-saw-like geometry to one Li(6), one Li(9), one Mn(4), and one Mn(7) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal planar geometry to one Li(8), one Mn(6), and one Mn(9) atom. In the seventeenth F site, F(17) is bonded in a 3-coordinate geometry to one Li(8), one Li(9), one Mn(4), and one Mn(9) atom. In the eighteenth F site, F(18) is bonded in a distorted T-shaped geometry to one Li(10), one Li(8), and one Mn(9) atom. In the nineteenth F site, F(19) is bonded to one Li(4), one Li(9), one Mn(3), and one Mn(7) atom to form distorted FLi2Mn2 trigonal pyramids that share  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra, and corners with two equivalent F(21)Li2Mn2 trigonal pyramids. In the twentieth F site, F(20) is bonded in a distorted T-shaped geometry to one Li(10), one Li(12), and one Mn(2) atom. In the twenty-first F site, F(21) is bonded to one Li(11), one Li(9), one Mn(3), and one Mn(9) atom to form distorted FLi2Mn2 trigonal pyramids that share  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra, corners with two equivalent F(19)Li2Mn2 trigonal pyramids,  an edgeedge with one F(24)Li2Mn2 tetrahedra, and  an edgeedge with one F(22)LiMn3 tetrahedra. In the twenty-second F site, F(22) is bonded to one Li(11), one Mn(3), one Mn(5), and one Mn(9) atom to form distorted FLiMn3 tetrahedra that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one O(2)LiMn3 tetrahedra,  a cornercorner with one F(24)Li2Mn2 tetrahedra,  a cornercorner with one F(19)Li2Mn2 trigonal pyramid,  a cornercorner with one F(21)Li2Mn2 trigonal pyramid,  an edgeedge with one F(24)Li2Mn2 tetrahedra, and  an edgeedge with one F(21)Li2Mn2 trigonal pyramid. In the twenty-third F site, F(23) is bonded in a distorted trigonal planar geometry to one Li(12), one Mn(2), and one Mn(5) atom. In the twenty-fourth F site, F(24) is bonded to one Li(11), one Li(12), one Mn(5), and one Mn(9) atom to form distorted FLi2Mn2 tetrahedra that share  a cornercorner with one O(1)LiMn3 tetrahedra,  a cornercorner with one F(22)LiMn3 tetrahedra,  an edgeedge with one F(22)LiMn3 tetrahedra, and  an edgeedge with one F(21)Li2Mn2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3OF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.060
_cell_length_b   10.252
_cell_length_c   10.336
_cell_angle_alpha   82.808
_cell_angle_beta   90.268
_cell_angle_gamma   88.512
_symmetry_Int_Tables_number   1
_cell_volume   531.821
_cell_formula_units_Z   3
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  0.493  0.788  0.992  1.0
  Li  Li1  1  0.500  0.992  0.195  1.0
  Li  Li2  1  0.441  0.874  0.462  1.0
  Li  Li3  1  0.401  0.545  0.130  1.0
  Li  Li4  1  0.376  0.605  0.393  1.0
  Li  Li5  1  0.493  0.734  0.720  1.0
  Li  Li6  1  0.454  0.269  0.266  1.0
  Li  Li7  1  0.395  0.387  0.634  1.0
  Li  Li8  1  0.452  0.492  0.878  1.0
  Li  Li9  1  0.439  0.136  0.543  1.0
  Li  Li10  1  0.498  0.211  0.985  1.0
  Li  Li11  1  0.512  0.013  0.791  1.0
  Mn  Mn12  1  0.989  0.801  0.251  1.0
  Mn  Mn13  1  0.979  0.906  0.665  1.0
  Mn  Mn14  1  0.935  0.340  0.104  1.0
  Mn  Mn15  1  0.956  0.617  0.594  1.0
  Mn  Mn16  1  0.000  0.995  0.007  1.0
  Mn  Mn17  1  0.887  0.384  0.407  1.0
  Mn  Mn18  1  0.959  0.657  0.890  1.0
  Mn  Mn19  1  0.971  0.093  0.324  1.0
  Mn  Mn20  1  0.953  0.265  0.780  1.0
  O  O21  1  0.139  0.980  0.193  1.0
  O  O22  1  0.095  0.282  0.281  1.0
  O  O23  1  0.135  0.726  0.723  1.0
  F  F24  1  0.679  0.875  0.102  1.0
  F  F25  1  0.134  0.790  0.007  1.0
  F  F26  1  0.694  0.932  0.343  1.0
  F  F27  1  0.617  0.617  0.000  1.0
  F  F28  1  0.198  0.008  0.499  1.0
  F  F29  1  0.184  0.753  0.438  1.0
  F  F30  1  0.204  0.631  0.236  1.0
  F  F31  1  0.732  0.578  0.423  1.0
  F  F32  1  0.628  0.423  0.219  1.0
  F  F33  1  0.679  0.791  0.576  1.0
  F  F34  1  0.205  0.480  0.499  1.0
  F  F35  1  0.654  0.841  0.834  1.0
  F  F36  1  0.631  0.165  0.151  1.0
  F  F37  1  0.645  0.207  0.410  1.0
  F  F38  1  0.675  0.576  0.751  1.0
  F  F39  1  0.752  0.357  0.612  1.0
  F  F40  1  0.188  0.436  0.769  1.0
  F  F41  1  0.248  0.224  0.653  1.0
  F  F42  1  0.159  0.495  0.012  1.0
  F  F43  1  0.696  0.049  0.642  1.0
  F  F44  1  0.692  0.356  0.933  1.0
  F  F45  1  0.142  0.211  0.974  1.0
  F  F46  1  0.159  0.003  0.819  1.0
  F  F47  1  0.700  0.110  0.891  1.0
[/CIF]
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