The crystal structure described by Li2MnOF3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Mn(1)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, and edges with six equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Mn(1)O3F3 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with six equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the third Li site, Li(3) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)O4F2 octahedra, corners with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(1)O3F3 octahedra, edges with three equivalent Li(2)F6 octahedra, and edges with four equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. Mn(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(3) atoms to form MnO3F3 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with three equivalent Li(1)O4F2 octahedra, and edges with four equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 12°. O(1) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(2) and three equivalent Li(3) atoms to form a mixture of corner and edge-sharing FLi5 square pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one Mn(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Li2MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.064
_cell_length_b   5.211
_cell_length_c   10.206
_cell_angle_alpha   101.628
_cell_angle_beta   90.000
_cell_angle_gamma   107.093
_symmetry_Int_Tables_number   1
_cell_volume   152.244
_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
  F  F0  1  0.872  0.745  0.299  1.0
  F  F1  1  0.128  0.255  0.201  1.0
  F  F2  1  0.649  0.297  0.444  1.0
  F  F3  1  0.351  0.703  0.056  1.0
  F  F4  1  0.636  0.272  0.929  1.0
  F  F5  1  0.364  0.728  0.571  1.0
  Li  Li6  1  0.500  1.000  0.750  1.0
  Li  Li7  1  0.500  1.000  0.250  1.0
  Li  Li8  1  0.727  0.454  0.137  1.0
  Li  Li9  1  0.273  0.546  0.363  1.0
  Mn  Mn10  1  0.742  0.485  0.625  1.0
  Mn  Mn11  1  0.258  0.515  0.875  1.0
  O  O12  1  0.859  0.717  0.797  1.0
  O  O13  1  0.141  0.283  0.703  1.0
[/CIF]
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The crystal structure described by Li2MnOF3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with four equivalent Mn(1)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, and edges with six equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Mn(1)O3F3 octahedra, corners with four equivalent Li(3)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, and edges with six equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the third Li site, Li(3) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form LiF6 octahedra that share  a cornercorner with one Li(1)O4F2 octahedra, corners with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(1)O3F3 octahedra, edges with three equivalent Li(2)F6 octahedra, and edges with four equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. Mn(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(3) atoms to form MnO3F3 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)F6 octahedra, edges with three equivalent Li(1)O4F2 octahedra, and edges with four equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles are 12°. O(1) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(2) and three equivalent Li(3) atoms to form a mixture of corner and edge-sharing FLi5 square pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one Mn(1) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Li2MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.064
_cell_length_b   5.211
_cell_length_c   10.206
_cell_angle_alpha   101.628
_cell_angle_beta   90.000
_cell_angle_gamma   107.093
_symmetry_Int_Tables_number   1
_cell_volume   152.244
_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
  F  F0  1  0.872  0.745  0.299  1.0
  F  F1  1  0.128  0.255  0.201  1.0
  F  F2  1  0.649  0.297  0.444  1.0
  F  F3  1  0.351  0.703  0.056  1.0
  F  F4  1  0.636  0.272  0.929  1.0
  F  F5  1  0.364  0.728  0.571  1.0
  Li  Li6  1  0.500  1.000  0.750  1.0
  Li  Li7  1  0.500  1.000  0.250  1.0
  Li  Li8  1  0.727  0.454  0.137  1.0
  Li  Li9  1  0.273  0.546  0.363  1.0
  Mn  Mn10  1  0.742  0.485  0.625  1.0
  Mn  Mn11  1  0.258  0.515  0.875  1.0
  O  O12  1  0.859  0.717  0.797  1.0
  O  O13  1  0.141  0.283  0.703  1.0
[/CIF]
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