The crystal structure described by Li2Mn2OF6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one F(1), one F(3), one F(4), and one F(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(3), one F(4), and one F(6) atom. 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), one F(5), and one F(6) atom to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles are 14°. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one Mn(2) atom. There are six 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(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Li2Mn2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   5.238
_cell_length_c   11.180
_cell_angle_alpha   79.450
_cell_angle_beta   100.548
_cell_angle_gamma   77.738
_symmetry_Int_Tables_number   1
_cell_volume   286.753
_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  0.446  0.922  0.706  1.0
  Li  Li1  1  0.078  0.554  0.206  1.0
  Li  Li2  1  0.094  0.502  0.790  1.0
  Li  Li3  1  0.498  0.906  0.290  1.0
  Mn  Mn4  1  0.108  0.607  0.499  1.0
  Mn  Mn5  1  0.658  0.389  0.941  1.0
  Mn  Mn6  1  0.393  0.891  0.999  1.0
  Mn  Mn7  1  0.611  0.342  0.441  1.0
  O  O8  1  0.325  0.625  0.920  1.0
  O  O9  1  0.375  0.675  0.420  1.0
  F  F10  1  0.225  0.691  0.657  1.0
  F  F11  1  0.869  0.430  0.577  1.0
  F  F12  1  0.736  0.622  0.802  1.0
  F  F13  1  0.309  0.775  0.157  1.0
  F  F14  1  0.570  0.131  0.077  1.0
  F  F15  1  0.425  0.128  0.844  1.0
  F  F16  1  0.398  0.211  0.567  1.0
  F  F17  1  0.992  0.149  0.947  1.0
  F  F18  1  0.378  0.264  0.302  1.0
  F  F19  1  0.872  0.575  0.344  1.0
  F  F20  1  0.789  0.602  0.067  1.0
  F  F21  1  0.851  0.008  0.447  1.0
[/CIF]
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The crystal structure described by Li2Mn2OF6 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one F(1), one F(3), one F(4), and one F(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one F(1), one F(3), one F(4), and one F(6) atom. 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), one F(5), and one F(6) atom to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles are 14°. 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 a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedral tilt angles are 14°. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one Mn(2) atom. There are six 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(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Li2Mn2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   5.238
_cell_length_c   11.180
_cell_angle_alpha   79.450
_cell_angle_beta   100.548
_cell_angle_gamma   77.738
_symmetry_Int_Tables_number   1
_cell_volume   286.753
_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  0.446  0.922  0.706  1.0
  Li  Li1  1  0.078  0.554  0.206  1.0
  Li  Li2  1  0.094  0.502  0.790  1.0
  Li  Li3  1  0.498  0.906  0.290  1.0
  Mn  Mn4  1  0.108  0.607  0.499  1.0
  Mn  Mn5  1  0.658  0.389  0.941  1.0
  Mn  Mn6  1  0.393  0.891  0.999  1.0
  Mn  Mn7  1  0.611  0.342  0.441  1.0
  O  O8  1  0.325  0.625  0.920  1.0
  O  O9  1  0.375  0.675  0.420  1.0
  F  F10  1  0.225  0.691  0.657  1.0
  F  F11  1  0.869  0.430  0.577  1.0
  F  F12  1  0.736  0.622  0.802  1.0
  F  F13  1  0.309  0.775  0.157  1.0
  F  F14  1  0.570  0.131  0.077  1.0
  F  F15  1  0.425  0.128  0.844  1.0
  F  F16  1  0.398  0.211  0.567  1.0
  F  F17  1  0.992  0.149  0.947  1.0
  F  F18  1  0.378  0.264  0.302  1.0
  F  F19  1  0.872  0.575  0.344  1.0
  F  F20  1  0.789  0.602  0.067  1.0
  F  F21  1  0.851  0.008  0.447  1.0
[/CIF]
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