The crystal structure described by Li6MnO3F2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent F(1) atoms to form a mixture of distorted edge and corner-sharing LiO2F2 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent F(1) atoms to form a mixture of distorted edge and corner-sharing LiO2F2 tetrahedra. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2), two equivalent O(1), and one F(1) atom. Mn(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent F(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi4Mn trigonal bipyramids. In the second O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form distorted OLi5Mn pentagonal pyramids that share  a cornercorner with one O(1)Li5Mn pentagonal pyramid, corners with two equivalent O(2)Li4Mn trigonal bipyramids, edges with two equivalent O(1)Li5Mn pentagonal pyramids, and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. F(1) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li6MnO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.636
_cell_length_b   5.636
_cell_length_c   9.744
_cell_angle_alpha   86.097
_cell_angle_beta   86.097
_cell_angle_gamma   53.841
_symmetry_Int_Tables_number   1
_cell_volume   249.138
_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
  Li  Li0  1  0.606  0.725  0.728  1.0
  Li  Li1  1  0.725  0.606  0.228  1.0
  Li  Li2  1  0.255  0.201  0.010  1.0
  Li  Li3  1  0.201  0.255  0.510  1.0
  Li  Li4  1  0.745  0.799  0.990  1.0
  Li  Li5  1  0.799  0.745  0.490  1.0
  Li  Li6  1  0.394  0.275  0.272  1.0
  Li  Li7  1  0.275  0.394  0.772  1.0
  Li  Li8  1  0.665  0.313  0.437  1.0
  Li  Li9  1  0.687  0.335  0.063  1.0
  Li  Li10  1  0.335  0.687  0.563  1.0
  Li  Li11  1  0.313  0.665  0.937  1.0
  Mn  Mn12  1  0.848  0.152  0.750  1.0
  Mn  Mn13  1  0.152  0.848  0.250  1.0
  O  O14  1  0.425  0.798  0.079  1.0
  O  O15  1  0.798  0.425  0.579  1.0
  O  O16  1  0.202  0.575  0.421  1.0
  O  O17  1  0.575  0.202  0.921  1.0
  O  O18  1  0.762  0.238  0.250  1.0
  O  O19  1  0.238  0.762  0.750  1.0
  F  F20  1  0.466  0.929  0.371  1.0
  F  F21  1  0.929  0.466  0.871  1.0
  F  F22  1  0.071  0.534  0.129  1.0
  F  F23  1  0.534  0.071  0.629  1.0
[/CIF]
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The crystal structure described by Li6MnO3F2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent F(1) atoms to form a mixture of distorted edge and corner-sharing LiO2F2 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent F(1) atoms to form a mixture of distorted edge and corner-sharing LiO2F2 tetrahedra. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(2), two equivalent O(1), and one F(1) atom. Mn(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent F(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi4Mn trigonal bipyramids. In the second O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form distorted OLi5Mn pentagonal pyramids that share  a cornercorner with one O(1)Li5Mn pentagonal pyramid, corners with two equivalent O(2)Li4Mn trigonal bipyramids, edges with two equivalent O(1)Li5Mn pentagonal pyramids, and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. F(1) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li6MnO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.636
_cell_length_b   5.636
_cell_length_c   9.744
_cell_angle_alpha   86.097
_cell_angle_beta   86.097
_cell_angle_gamma   53.841
_symmetry_Int_Tables_number   1
_cell_volume   249.138
_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
  Li  Li0  1  0.606  0.725  0.728  1.0
  Li  Li1  1  0.725  0.606  0.228  1.0
  Li  Li2  1  0.255  0.201  0.010  1.0
  Li  Li3  1  0.201  0.255  0.510  1.0
  Li  Li4  1  0.745  0.799  0.990  1.0
  Li  Li5  1  0.799  0.745  0.490  1.0
  Li  Li6  1  0.394  0.275  0.272  1.0
  Li  Li7  1  0.275  0.394  0.772  1.0
  Li  Li8  1  0.665  0.313  0.437  1.0
  Li  Li9  1  0.687  0.335  0.063  1.0
  Li  Li10  1  0.335  0.687  0.563  1.0
  Li  Li11  1  0.313  0.665  0.937  1.0
  Mn  Mn12  1  0.848  0.152  0.750  1.0
  Mn  Mn13  1  0.152  0.848  0.250  1.0
  O  O14  1  0.425  0.798  0.079  1.0
  O  O15  1  0.798  0.425  0.579  1.0
  O  O16  1  0.202  0.575  0.421  1.0
  O  O17  1  0.575  0.202  0.921  1.0
  O  O18  1  0.762  0.238  0.250  1.0
  O  O19  1  0.238  0.762  0.750  1.0
  F  F20  1  0.466  0.929  0.371  1.0
  F  F21  1  0.929  0.466  0.871  1.0
  F  F22  1  0.071  0.534  0.129  1.0
  F  F23  1  0.534  0.071  0.629  1.0
[/CIF]
.