The material structure described by LiMnOF2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent O(2), one F(1), and two equivalent F(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to two equivalent Li(2), one Mn(1), and one Mn(2) atom to form distorted edge-sharing OLi2Mn2 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted square co-planar geometry to two equivalent Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMnOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.175
_cell_length_b   5.211
_cell_length_c   9.854
_cell_angle_alpha   105.040
_cell_angle_beta   89.406
_cell_angle_gamma   119.672
_symmetry_Int_Tables_number   1
_cell_volume   220.741
_cell_formula_units_Z   4
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  0.679  0.332  0.549  1.0
  Li  Li1  1  0.321  0.668  0.451  1.0
  Li  Li2  1  0.794  0.171  0.951  1.0
  Li  Li3  1  0.206  0.829  0.049  1.0
  Mn  Mn4  1  0.891  0.060  0.264  1.0
  Mn  Mn5  1  0.109  0.940  0.736  1.0
  Mn  Mn6  1  0.413  0.578  0.764  1.0
  Mn  Mn7  1  0.587  0.422  0.236  1.0
  O  O8  1  0.626  0.680  0.352  1.0
  O  O9  1  0.416  0.857  0.856  1.0
  O  O10  1  0.584  0.143  0.144  1.0
  O  O11  1  0.374  0.320  0.648  1.0
  F  F12  1  0.132  0.203  0.884  1.0
  F  F13  1  0.931  0.371  0.381  1.0
  F  F14  1  0.069  0.629  0.619  1.0
  F  F15  1  0.718  0.941  0.630  1.0
  F  F16  1  0.181  0.414  0.136  1.0
  F  F17  1  0.868  0.797  0.116  1.0
  F  F18  1  0.282  0.059  0.370  1.0
  F  F19  1  0.819  0.586  0.864  1.0
[/CIF]
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The material structure described by LiMnOF2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent O(2), one F(1), and two equivalent F(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to two equivalent Li(2), one Mn(1), and one Mn(2) atom to form distorted edge-sharing OLi2Mn2 tetrahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted square co-planar geometry to two equivalent Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMnOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.175
_cell_length_b   5.211
_cell_length_c   9.854
_cell_angle_alpha   105.040
_cell_angle_beta   89.406
_cell_angle_gamma   119.672
_symmetry_Int_Tables_number   1
_cell_volume   220.741
_cell_formula_units_Z   4
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  0.679  0.332  0.549  1.0
  Li  Li1  1  0.321  0.668  0.451  1.0
  Li  Li2  1  0.794  0.171  0.951  1.0
  Li  Li3  1  0.206  0.829  0.049  1.0
  Mn  Mn4  1  0.891  0.060  0.264  1.0
  Mn  Mn5  1  0.109  0.940  0.736  1.0
  Mn  Mn6  1  0.413  0.578  0.764  1.0
  Mn  Mn7  1  0.587  0.422  0.236  1.0
  O  O8  1  0.626  0.680  0.352  1.0
  O  O9  1  0.416  0.857  0.856  1.0
  O  O10  1  0.584  0.143  0.144  1.0
  O  O11  1  0.374  0.320  0.648  1.0
  F  F12  1  0.132  0.203  0.884  1.0
  F  F13  1  0.931  0.371  0.381  1.0
  F  F14  1  0.069  0.629  0.619  1.0
  F  F15  1  0.718  0.941  0.630  1.0
  F  F16  1  0.181  0.414  0.136  1.0
  F  F17  1  0.868  0.797  0.116  1.0
  F  F18  1  0.282  0.059  0.370  1.0
  F  F19  1  0.819  0.586  0.864  1.0
[/CIF]
.