The compound described by LiMn3(O2F)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), 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 distorted edge-sharing MnO4F2 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom. 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 edge-sharing MnO4F2 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), 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 4-coordinate 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 4-coordinate 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 file [CIF]
data_LiMn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.085
_cell_length_b   5.541
_cell_length_c   5.307
_cell_angle_alpha   120.011
_cell_angle_beta   60.000
_cell_angle_gamma   114.326
_symmetry_Int_Tables_number   1
_cell_volume   109.483
_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  0.618  0.906  0.627  1.0
  Mn  Mn1  1  0.158  0.441  0.148  1.0
  Mn  Mn2  1  0.384  0.076  0.347  1.0
  Mn  Mn3  1  0.833  0.513  0.850  1.0
  O  O4  1  0.087  0.278  0.460  1.0
  O  O5  1  0.534  0.733  0.225  1.0
  O  O6  1  0.786  0.280  0.062  1.0
  O  O7  1  0.438  0.250  0.739  1.0
  F  F8  1  0.241  0.795  0.969  1.0
  F  F9  1  0.921  0.729  0.573  1.0
[/CIF]
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The compound described by LiMn3(O2F)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), 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 distorted edge-sharing MnO4F2 octahedra. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom. 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 edge-sharing MnO4F2 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), 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 4-coordinate 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 4-coordinate 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 file [CIF]
data_LiMn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.085
_cell_length_b   5.541
_cell_length_c   5.307
_cell_angle_alpha   120.011
_cell_angle_beta   60.000
_cell_angle_gamma   114.326
_symmetry_Int_Tables_number   1
_cell_volume   109.483
_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  0.618  0.906  0.627  1.0
  Mn  Mn1  1  0.158  0.441  0.148  1.0
  Mn  Mn2  1  0.384  0.076  0.347  1.0
  Mn  Mn3  1  0.833  0.513  0.850  1.0
  O  O4  1  0.087  0.278  0.460  1.0
  O  O5  1  0.534  0.733  0.225  1.0
  O  O6  1  0.786  0.280  0.062  1.0
  O  O7  1  0.438  0.250  0.739  1.0
  F  F8  1  0.241  0.795  0.969  1.0
  F  F9  1  0.921  0.729  0.573  1.0
[/CIF]
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