The crystal structure described by Li2Mn2OF6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(11), one F(2), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(1)OF5 octahedra, corners with two equivalent Mn(4)OF5 octahedra, and corners with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 50-63°. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(4), and one F(5) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Mn(4)OF5 octahedra, corners with two equivalent Mn(2)O2F4 octahedra, corners with two equivalent Mn(1)OF5 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-61°. In the third Li site, Li(3) is bonded to one F(12), one F(7), one F(8), and one F(9) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Mn(1)OF5 octahedra, corners with two equivalent Mn(3)OF5 octahedra, corners with two equivalent Mn(4)OF5 octahedra, and corners with two equivalent Li(4)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the fourth Li site, Li(4) is bonded to one O(1), one F(10), one F(12), and one F(7) atom to form LiOF3 tetrahedra that share  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(1)OF5 octahedra, corners with two equivalent Mn(4)OF5 octahedra, and corners with two equivalent Li(3)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 54-64°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(12), one F(2), one F(4), one F(5), and one F(6) atom to form MnOF5 octahedra that share  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  a cornercorner with one Li(3)F4 trigonal pyramid, corners with two equivalent Li(2)F4 trigonal pyramids, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form distorted MnO2F4 octahedra that share  a cornercorner with one Mn(4)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one Mn(3)OF5 octahedra, and edges with two equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles are 29°. In the third Mn site, Mn(3) is bonded to one O(2), one F(10), one F(11), one F(6), one F(8), and one F(9) atom to form MnOF5 octahedra that share  a cornercorner with one Mn(1)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, corners with two equivalent Li(3)F4 trigonal pyramids,  an edgeedge with one Mn(2)O2F4 octahedra, and edges with two equivalent Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth Mn site, Mn(4) is bonded to one O(2), one F(1), one F(10), one F(11), one F(7), and one F(8) atom to form MnOF5 octahedra that share  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  a cornercorner with one Li(2)F4 trigonal pyramid, corners with two equivalent Li(3)F4 trigonal pyramids, and edges with two equivalent Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(4), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(4) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Mn(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Mn(4) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(3), one Mn(3), and one Mn(4) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one Mn(3) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(4), one Mn(3), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one Mn(4) atom. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   6.697
_cell_length_c   8.247
_cell_angle_alpha   69.073
_cell_angle_beta   76.240
_cell_angle_gamma   83.605
_symmetry_Int_Tables_number   1
_cell_volume   260.537
_cell_formula_units_Z   2
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  0.341  0.766  0.898  1.0
  Li  Li1  1  0.875  0.982  0.740  1.0
  Li  Li2  1  0.112  0.005  0.276  1.0
  Li  Li3  1  0.665  0.248  0.081  1.0
  Mn  Mn4  1  0.264  0.296  0.824  1.0
  Mn  Mn5  1  0.817  0.520  0.661  1.0
  Mn  Mn6  1  0.186  0.474  0.329  1.0
  Mn  Mn7  1  0.728  0.710  0.194  1.0
  O  O8  1  0.927  0.397  0.873  1.0
  O  O9  1  0.840  0.570  0.407  1.0
  F  F10  1  0.645  0.821  0.969  1.0
  F  F11  1  0.440  0.587  0.773  1.0
  F  F12  1  0.920  0.795  0.613  1.0
  F  F13  1  0.647  0.241  0.723  1.0
  F  F14  1  0.167  0.015  0.815  1.0
  F  F15  1  0.236  0.411  0.578  1.0
  F  F16  1  0.813  0.986  0.193  1.0
  F  F17  1  0.326  0.749  0.291  1.0
  F  F18  1  0.089  0.199  0.391  1.0
  F  F19  1  0.549  0.426  0.224  1.0
  F  F20  1  0.083  0.613  0.087  1.0
  F  F21  1  0.330  0.188  0.060  1.0
[/CIF]
.
The crystal structure described by Li2Mn2OF6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(11), one F(2), and one F(5) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(1)OF5 octahedra, corners with two equivalent Mn(4)OF5 octahedra, and corners with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 50-63°. In the second Li site, Li(2) is bonded to one F(1), one F(3), one F(4), and one F(5) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Mn(4)OF5 octahedra, corners with two equivalent Mn(2)O2F4 octahedra, corners with two equivalent Mn(1)OF5 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-61°. In the third Li site, Li(3) is bonded to one F(12), one F(7), one F(8), and one F(9) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Mn(1)OF5 octahedra, corners with two equivalent Mn(3)OF5 octahedra, corners with two equivalent Mn(4)OF5 octahedra, and corners with two equivalent Li(4)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the fourth Li site, Li(4) is bonded to one O(1), one F(10), one F(12), and one F(7) atom to form LiOF3 tetrahedra that share  a cornercorner with one Mn(2)O2F4 octahedra,  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(1)OF5 octahedra, corners with two equivalent Mn(4)OF5 octahedra, and corners with two equivalent Li(3)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 54-64°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(12), one F(2), one F(4), one F(5), and one F(6) atom to form MnOF5 octahedra that share  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  a cornercorner with one Li(3)F4 trigonal pyramid, corners with two equivalent Li(2)F4 trigonal pyramids, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form distorted MnO2F4 octahedra that share  a cornercorner with one Mn(4)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one Mn(3)OF5 octahedra, and edges with two equivalent Mn(1)OF5 octahedra. The corner-sharing octahedral tilt angles are 29°. In the third Mn site, Mn(3) is bonded to one O(2), one F(10), one F(11), one F(6), one F(8), and one F(9) atom to form MnOF5 octahedra that share  a cornercorner with one Mn(1)OF5 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, corners with two equivalent Li(3)F4 trigonal pyramids,  an edgeedge with one Mn(2)O2F4 octahedra, and edges with two equivalent Mn(4)OF5 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth Mn site, Mn(4) is bonded to one O(2), one F(1), one F(10), one F(11), one F(7), and one F(8) atom to form MnOF5 octahedra that share  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra,  a cornercorner with one Li(2)F4 trigonal pyramid, corners with two equivalent Li(3)F4 trigonal pyramids, and edges with two equivalent Mn(3)OF5 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(4), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Mn(4) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Mn(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Mn(4) atom. In the eighth F site, F(8) is bonded in a trigonal planar geometry to one Li(3), one Mn(3), and one Mn(4) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one Mn(3) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(4), one Mn(3), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one Mn(4) atom. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.202
_cell_length_b   6.697
_cell_length_c   8.247
_cell_angle_alpha   69.073
_cell_angle_beta   76.240
_cell_angle_gamma   83.605
_symmetry_Int_Tables_number   1
_cell_volume   260.537
_cell_formula_units_Z   2
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  0.341  0.766  0.898  1.0
  Li  Li1  1  0.875  0.982  0.740  1.0
  Li  Li2  1  0.112  0.005  0.276  1.0
  Li  Li3  1  0.665  0.248  0.081  1.0
  Mn  Mn4  1  0.264  0.296  0.824  1.0
  Mn  Mn5  1  0.817  0.520  0.661  1.0
  Mn  Mn6  1  0.186  0.474  0.329  1.0
  Mn  Mn7  1  0.728  0.710  0.194  1.0
  O  O8  1  0.927  0.397  0.873  1.0
  O  O9  1  0.840  0.570  0.407  1.0
  F  F10  1  0.645  0.821  0.969  1.0
  F  F11  1  0.440  0.587  0.773  1.0
  F  F12  1  0.920  0.795  0.613  1.0
  F  F13  1  0.647  0.241  0.723  1.0
  F  F14  1  0.167  0.015  0.815  1.0
  F  F15  1  0.236  0.411  0.578  1.0
  F  F16  1  0.813  0.986  0.193  1.0
  F  F17  1  0.326  0.749  0.291  1.0
  F  F18  1  0.089  0.199  0.391  1.0
  F  F19  1  0.549  0.426  0.224  1.0
  F  F20  1  0.083  0.613  0.087  1.0
  F  F21  1  0.330  0.188  0.060  1.0
[/CIF]
.