The material structure described by LiMn2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. Mn(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.533
_cell_length_b   5.260
_cell_length_c   9.832
_cell_angle_alpha   79.622
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.468
_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  0.084  0.500  0.750  1.0
  Li  Li1  1  0.916  0.500  0.250  1.0
  Mn  Mn2  1  0.745  0.933  0.929  1.0
  Mn  Mn3  1  0.255  0.933  0.429  1.0
  Mn  Mn4  1  0.745  0.067  0.571  1.0
  Mn  Mn5  1  0.255  0.067  0.071  1.0
  F  F6  1  0.586  0.000  0.750  1.0
  F  F7  1  0.414  0.000  0.250  1.0
  F  F8  1  0.103  0.837  0.605  1.0
  F  F9  1  0.897  0.837  0.105  1.0
  F  F10  1  0.595  0.778  0.519  1.0
  F  F11  1  0.405  0.778  0.019  1.0
  F  F12  1  0.899  0.671  0.865  1.0
  F  F13  1  0.101  0.671  0.365  1.0
  F  F14  1  0.899  0.329  0.635  1.0
  F  F15  1  0.101  0.329  0.135  1.0
  F  F16  1  0.595  0.222  0.981  1.0
  F  F17  1  0.405  0.222  0.481  1.0
  F  F18  1  0.103  0.163  0.895  1.0
  F  F19  1  0.897  0.163  0.395  1.0
[/CIF]
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The material structure described by LiMn2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. Mn(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.533
_cell_length_b   5.260
_cell_length_c   9.832
_cell_angle_alpha   79.622
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   281.468
_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  0.084  0.500  0.750  1.0
  Li  Li1  1  0.916  0.500  0.250  1.0
  Mn  Mn2  1  0.745  0.933  0.929  1.0
  Mn  Mn3  1  0.255  0.933  0.429  1.0
  Mn  Mn4  1  0.745  0.067  0.571  1.0
  Mn  Mn5  1  0.255  0.067  0.071  1.0
  F  F6  1  0.586  0.000  0.750  1.0
  F  F7  1  0.414  0.000  0.250  1.0
  F  F8  1  0.103  0.837  0.605  1.0
  F  F9  1  0.897  0.837  0.105  1.0
  F  F10  1  0.595  0.778  0.519  1.0
  F  F11  1  0.405  0.778  0.019  1.0
  F  F12  1  0.899  0.671  0.865  1.0
  F  F13  1  0.101  0.671  0.365  1.0
  F  F14  1  0.899  0.329  0.635  1.0
  F  F15  1  0.101  0.329  0.135  1.0
  F  F16  1  0.595  0.222  0.981  1.0
  F  F17  1  0.405  0.222  0.481  1.0
  F  F18  1  0.103  0.163  0.895  1.0
  F  F19  1  0.897  0.163  0.395  1.0
[/CIF]
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