The material structure described by Li2Mn2OF6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Mn(1)OF5 octahedra, corners with two equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(1)OF5 octahedra,  an edgeedge with one Mn(2)OF5 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 12-20°. In the second Li site, Li(2) is bonded to two equivalent O(1), one F(1), one F(2), one F(5), and one F(6) atom to form distorted LiO2F4 octahedra that share  a cornercorner with one Mn(2)OF5 octahedra, corners with two equivalent Mn(1)OF5 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Mn(1)OF5 octahedra, edges with two equivalent Mn(2)OF5 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 11-27°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(3) atoms to form distorted MnOF5 octahedra that share  a cornercorner with one Mn(2)OF5 octahedra, corners with two equivalent Li(2)O2F4 octahedra,  a cornercorner with one Li(1)F5 square pyramid,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Mn(1)OF5 octahedra, edges with two equivalent Mn(2)OF5 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 7-24°. In the second Mn site, Mn(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnOF5 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Mn(1)OF5 octahedra, corners with two equivalent Li(1)F5 square pyramids, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Mn(1)OF5 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 7-27°. O(1) is bonded to two equivalent Li(2), one Mn(1), and one Mn(2) atom to form distorted edge-sharing OLi2Mn2 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2Mn2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.855
_cell_length_b   6.431
_cell_length_c   5.483
_cell_angle_alpha   94.939
_cell_angle_beta   76.277
_cell_angle_gamma   107.919
_symmetry_Int_Tables_number   1
_cell_volume   288.592
_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  0.270  0.605  0.086  1.0
  Li  Li1  1  0.360  0.758  0.549  1.0
  Li  Li2  1  0.640  0.242  0.451  1.0
  Li  Li3  1  0.730  0.395  0.914  1.0
  Mn  Mn4  1  0.177  0.000  0.331  1.0
  Mn  Mn5  1  0.303  0.203  0.789  1.0
  Mn  Mn6  1  0.697  0.797  0.211  1.0
  Mn  Mn7  1  0.823  1.000  0.669  1.0
  O  O8  1  0.361  0.103  0.464  1.0
  O  O9  1  0.639  0.898  0.536  1.0
  F  F10  1  0.155  0.711  0.405  1.0
  F  F11  1  0.261  0.910  0.935  1.0
  F  F12  1  0.051  0.083  0.707  1.0
  F  F13  1  0.221  0.274  0.148  1.0
  F  F14  1  0.296  0.496  0.739  1.0
  F  F15  1  0.461  0.705  0.201  1.0
  F  F16  1  0.539  0.295  0.799  1.0
  F  F17  1  0.704  0.504  0.261  1.0
  F  F18  1  0.779  0.726  0.852  1.0
  F  F19  1  0.949  0.917  0.293  1.0
  F  F20  1  0.739  0.090  0.065  1.0
  F  F21  1  0.845  0.289  0.595  1.0
[/CIF]
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The material structure described by Li2Mn2OF6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Mn(1)OF5 octahedra, corners with two equivalent Mn(2)OF5 octahedra,  an edgeedge with one Mn(1)OF5 octahedra,  an edgeedge with one Mn(2)OF5 octahedra, and edges with two equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 12-20°. In the second Li site, Li(2) is bonded to two equivalent O(1), one F(1), one F(2), one F(5), and one F(6) atom to form distorted LiO2F4 octahedra that share  a cornercorner with one Mn(2)OF5 octahedra, corners with two equivalent Mn(1)OF5 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Mn(1)OF5 octahedra, edges with two equivalent Mn(2)OF5 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 11-27°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(3) atoms to form distorted MnOF5 octahedra that share  a cornercorner with one Mn(2)OF5 octahedra, corners with two equivalent Li(2)O2F4 octahedra,  a cornercorner with one Li(1)F5 square pyramid,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one Mn(1)OF5 octahedra, edges with two equivalent Mn(2)OF5 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 7-24°. In the second Mn site, Mn(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnOF5 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one Mn(1)OF5 octahedra, corners with two equivalent Li(1)F5 square pyramids, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Mn(1)OF5 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 7-27°. O(1) is bonded to two equivalent Li(2), one Mn(1), and one Mn(2) atom to form distorted edge-sharing OLi2Mn2 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2Mn2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.855
_cell_length_b   6.431
_cell_length_c   5.483
_cell_angle_alpha   94.939
_cell_angle_beta   76.277
_cell_angle_gamma   107.919
_symmetry_Int_Tables_number   1
_cell_volume   288.592
_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  0.270  0.605  0.086  1.0
  Li  Li1  1  0.360  0.758  0.549  1.0
  Li  Li2  1  0.640  0.242  0.451  1.0
  Li  Li3  1  0.730  0.395  0.914  1.0
  Mn  Mn4  1  0.177  0.000  0.331  1.0
  Mn  Mn5  1  0.303  0.203  0.789  1.0
  Mn  Mn6  1  0.697  0.797  0.211  1.0
  Mn  Mn7  1  0.823  1.000  0.669  1.0
  O  O8  1  0.361  0.103  0.464  1.0
  O  O9  1  0.639  0.898  0.536  1.0
  F  F10  1  0.155  0.711  0.405  1.0
  F  F11  1  0.261  0.910  0.935  1.0
  F  F12  1  0.051  0.083  0.707  1.0
  F  F13  1  0.221  0.274  0.148  1.0
  F  F14  1  0.296  0.496  0.739  1.0
  F  F15  1  0.461  0.705  0.201  1.0
  F  F16  1  0.539  0.295  0.799  1.0
  F  F17  1  0.704  0.504  0.261  1.0
  F  F18  1  0.779  0.726  0.852  1.0
  F  F19  1  0.949  0.917  0.293  1.0
  F  F20  1  0.739  0.090  0.065  1.0
  F  F21  1  0.845  0.289  0.595  1.0
[/CIF]
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