The material structure described by LiMnOF2 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiO2F4 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with four equivalent Li(1)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi2Mn2 trigonal pyramids. 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 Li(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one 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   4.988
_cell_length_b   8.523
_cell_length_c   5.231
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.385
_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  0.000  0.214  0.750  1.0
  Li  Li1  1  0.000  0.823  0.250  1.0
  Li  Li2  1  0.500  0.714  0.250  1.0
  Li  Li3  1  0.500  0.323  0.750  1.0
  Mn  Mn4  1  1.000  0.573  0.750  1.0
  Mn  Mn5  1  1.000  0.406  0.250  1.0
  Mn  Mn6  1  0.500  0.073  0.250  1.0
  Mn  Mn7  1  0.500  0.906  0.750  1.0
  O  O8  1  0.182  0.412  0.568  1.0
  O  O9  1  0.318  0.912  0.068  1.0
  O  O10  1  0.682  0.912  0.432  1.0
  O  O11  1  0.818  0.412  0.932  1.0
  F  F12  1  0.230  0.585  0.098  1.0
  F  F13  1  0.229  0.745  0.585  1.0
  F  F14  1  0.271  0.245  0.085  1.0
  F  F15  1  0.270  0.085  0.598  1.0
  F  F16  1  0.730  0.085  0.902  1.0
  F  F17  1  0.729  0.245  0.415  1.0
  F  F18  1  0.771  0.745  0.915  1.0
  F  F19  1  0.770  0.585  0.402  1.0
[/CIF]
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The material structure described by LiMnOF2 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiO2F4 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with four equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(1)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with four equivalent Li(1)O2F4 octahedra,  an edgeedge with one Li(1)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with two equivalent Li(1)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 49°. O(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi2Mn2 trigonal pyramids. 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 Li(2), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one 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   4.988
_cell_length_b   8.523
_cell_length_c   5.231
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.385
_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  0.000  0.214  0.750  1.0
  Li  Li1  1  0.000  0.823  0.250  1.0
  Li  Li2  1  0.500  0.714  0.250  1.0
  Li  Li3  1  0.500  0.323  0.750  1.0
  Mn  Mn4  1  1.000  0.573  0.750  1.0
  Mn  Mn5  1  1.000  0.406  0.250  1.0
  Mn  Mn6  1  0.500  0.073  0.250  1.0
  Mn  Mn7  1  0.500  0.906  0.750  1.0
  O  O8  1  0.182  0.412  0.568  1.0
  O  O9  1  0.318  0.912  0.068  1.0
  O  O10  1  0.682  0.912  0.432  1.0
  O  O11  1  0.818  0.412  0.932  1.0
  F  F12  1  0.230  0.585  0.098  1.0
  F  F13  1  0.229  0.745  0.585  1.0
  F  F14  1  0.271  0.245  0.085  1.0
  F  F15  1  0.270  0.085  0.598  1.0
  F  F16  1  0.730  0.085  0.902  1.0
  F  F17  1  0.729  0.245  0.415  1.0
  F  F18  1  0.771  0.745  0.915  1.0
  F  F19  1  0.770  0.585  0.402  1.0
[/CIF]
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