The crystal structure described by LiMn6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(4), and one F(6) atom to form distorted LiO3F3 octahedra that share  a cornercorner with one Mn(3)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Mn(4)O2F4 octahedra, edges with two equivalent Mn(5)O2F4 octahedra, and  a faceface with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Li(1)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(5)O2F4 octahedra, corners with four equivalent Mn(6)OF5 octahedra, and  an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(4), and one F(5) atom. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), one F(3), one F(4), and one F(7) atom to form distorted MnO2F4 octahedra that share  a cornercorner with one Li(1)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(6)OF5 octahedra, corners with four equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  a faceface with one Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one F(1), one F(4), one F(6), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)OF5 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(4), one F(1), one F(2), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(6)OF5 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(3), one F(5), one F(7), and one F(8) atom to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(3), and one Mn(5) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(4), and one Mn(5) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Mn(6) atom. is represented by the CIF card [CIF]
data_LiMn6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   7.968
_cell_length_c   5.919
_cell_angle_alpha   94.730
_cell_angle_beta   95.402
_cell_angle_gamma   85.880
_symmetry_Int_Tables_number   1
_cell_volume   235.923
_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  0.484  0.489  0.480  1.0
  Mn  Mn1  1  0.485  0.010  0.505  1.0
  Mn  Mn2  1  0.628  0.685  0.157  1.0
  Mn  Mn3  1  0.464  0.332  0.879  1.0
  Mn  Mn4  1  0.976  0.684  0.666  1.0
  Mn  Mn5  1  0.988  0.331  0.358  1.0
  Mn  Mn6  1  0.007  0.993  0.003  1.0
  O  O7  1  0.847  0.762  0.944  1.0
  O  O8  1  0.660  0.754  0.481  1.0
  O  O9  1  0.671  0.441  0.178  1.0
  O  O10  1  0.307  0.262  0.536  1.0
  F  F11  1  0.810  0.426  0.651  1.0
  F  F12  1  0.829  0.097  0.316  1.0
  F  F13  1  0.673  0.101  0.824  1.0
  F  F14  1  0.322  0.585  0.830  1.0
  F  F15  1  0.370  0.901  0.164  1.0
  F  F16  1  0.135  0.578  0.383  1.0
  F  F17  1  0.161  0.241  0.058  1.0
  F  F18  1  0.171  0.920  0.680  1.0
[/CIF]
.
The crystal structure described by LiMn6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(2), one O(3), one O(4), one F(1), one F(4), and one F(6) atom to form distorted LiO3F3 octahedra that share  a cornercorner with one Mn(3)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Mn(4)O2F4 octahedra, edges with two equivalent Mn(5)O2F4 octahedra, and  a faceface with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 47-59°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Li(1)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(5)O2F4 octahedra, corners with four equivalent Mn(6)OF5 octahedra, and  an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(4), and one F(5) atom. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), one F(3), one F(4), and one F(7) atom to form distorted MnO2F4 octahedra that share  a cornercorner with one Li(1)O3F3 octahedra, corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(6)OF5 octahedra, corners with four equivalent Mn(5)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and  a faceface with one Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one F(1), one F(4), one F(6), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Mn(5)O2F4 octahedra,  an edgeedge with one Mn(6)OF5 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the fifth Mn site, Mn(5) is bonded to one O(3), one O(4), one F(1), one F(2), one F(6), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra,  an edgeedge with one Mn(6)OF5 octahedra, and edges with two equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(3), one F(5), one F(7), and one F(8) atom to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(4), and one Mn(6) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(5) atom to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(3), and one Mn(5) atom to form distorted corner-sharing OLiMn3 trigonal pyramids. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(4), and one Mn(5) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Mn(3), one Mn(5), and one Mn(6) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Mn(6) atom. is represented by the CIF card [CIF]
data_LiMn6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.053
_cell_length_b   7.968
_cell_length_c   5.919
_cell_angle_alpha   94.730
_cell_angle_beta   95.402
_cell_angle_gamma   85.880
_symmetry_Int_Tables_number   1
_cell_volume   235.923
_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  0.484  0.489  0.480  1.0
  Mn  Mn1  1  0.485  0.010  0.505  1.0
  Mn  Mn2  1  0.628  0.685  0.157  1.0
  Mn  Mn3  1  0.464  0.332  0.879  1.0
  Mn  Mn4  1  0.976  0.684  0.666  1.0
  Mn  Mn5  1  0.988  0.331  0.358  1.0
  Mn  Mn6  1  0.007  0.993  0.003  1.0
  O  O7  1  0.847  0.762  0.944  1.0
  O  O8  1  0.660  0.754  0.481  1.0
  O  O9  1  0.671  0.441  0.178  1.0
  O  O10  1  0.307  0.262  0.536  1.0
  F  F11  1  0.810  0.426  0.651  1.0
  F  F12  1  0.829  0.097  0.316  1.0
  F  F13  1  0.673  0.101  0.824  1.0
  F  F14  1  0.322  0.585  0.830  1.0
  F  F15  1  0.370  0.901  0.164  1.0
  F  F16  1  0.135  0.578  0.383  1.0
  F  F17  1  0.161  0.241  0.058  1.0
  F  F18  1  0.171  0.920  0.680  1.0
[/CIF]
.