The material structure described by LiMn3(O2F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(2) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of corner and face-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-59°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner, edge, and face-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_LiMn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.585
_cell_length_c   4.927
_cell_angle_alpha   113.625
_cell_angle_beta   63.941
_cell_angle_gamma   120.680
_symmetry_Int_Tables_number   1
_cell_volume   109.156
_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  0.844  0.622  0.938  1.0
  Mn  Mn1  1  0.152  0.445  0.147  1.0
  Mn  Mn2  1  0.354  0.036  0.318  1.0
  Mn  Mn3  1  0.670  0.965  0.652  1.0
  O  O4  1  0.067  0.190  0.383  1.0
  O  O5  1  0.511  0.759  0.296  1.0
  O  O6  1  0.272  0.760  0.948  1.0
  O  O7  1  0.780  0.247  0.023  1.0
  F  F8  1  0.434  0.252  0.721  1.0
  F  F9  1  0.917  0.725  0.574  1.0
[/CIF]
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The material structure described by LiMn3(O2F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one F(1), and one F(2) atom. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of corner and face-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-59°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of distorted corner, edge, and face-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedral tilt angles range from 35-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_LiMn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.585
_cell_length_c   4.927
_cell_angle_alpha   113.625
_cell_angle_beta   63.941
_cell_angle_gamma   120.680
_symmetry_Int_Tables_number   1
_cell_volume   109.156
_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  0.844  0.622  0.938  1.0
  Mn  Mn1  1  0.152  0.445  0.147  1.0
  Mn  Mn2  1  0.354  0.036  0.318  1.0
  Mn  Mn3  1  0.670  0.965  0.652  1.0
  O  O4  1  0.067  0.190  0.383  1.0
  O  O5  1  0.511  0.759  0.296  1.0
  O  O6  1  0.272  0.760  0.948  1.0
  O  O7  1  0.780  0.247  0.023  1.0
  F  F8  1  0.434  0.252  0.721  1.0
  F  F9  1  0.917  0.725  0.574  1.0
[/CIF]
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