The material described by Li5MnO3F is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of corner and edge-sharing LiO3F tetrahedra. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO3F tetrahedra. Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with four equivalent O(2)Li5Mn octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-42°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form distorted OLi5Mn octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with three equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-44°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form distorted FLi6 octahedra that share corners with four equivalent O(2)Li5Mn octahedra,  an edgeedge with one F(1)Li6 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 9-44°. is represented by the CIF card [CIF]
data_Li5MnO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.758
_cell_length_b   6.950
_cell_length_c   6.951
_cell_angle_alpha   90.382
_cell_angle_beta   102.205
_cell_angle_gamma   102.221
_symmetry_Int_Tables_number   1
_cell_volume   219.227
_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  0.375  0.481  0.769  1.0
  F  F1  1  0.375  0.769  0.481  1.0
  Li  Li2  1  0.513  0.482  0.482  1.0
  Li  Li3  1  0.237  0.768  0.768  1.0
  Li  Li4  1  0.758  0.531  0.975  1.0
  Li  Li5  1  0.992  0.275  0.719  1.0
  Li  Li6  1  0.992  0.719  0.275  1.0
  Li  Li7  1  0.758  0.975  0.531  1.0
  Li  Li8  1  0.504  0.215  0.774  1.0
  Li  Li9  1  0.504  0.774  0.215  1.0
  Li  Li10  1  0.246  0.035  0.476  1.0
  Li  Li11  1  0.246  0.476  0.035  1.0
  Mn  Mn12  1  0.742  0.251  0.251  1.0
  Mn  Mn13  1  0.008  0.999  0.999  1.0
  O  O14  1  0.875  0.275  0.974  1.0
  O  O15  1  0.875  0.975  0.276  1.0
  O  O16  1  0.621  0.523  0.225  1.0
  O  O17  1  0.621  0.225  0.523  1.0
  O  O18  1  0.129  0.025  0.727  1.0
  O  O19  1  0.129  0.727  0.025  1.0
[/CIF]
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The material described by Li5MnO3F is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of corner and edge-sharing LiO3F tetrahedra. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form a mixture of distorted corner and edge-sharing LiO3F tetrahedra. Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with four equivalent O(2)Li5Mn octahedra,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-42°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form distorted OLi5Mn octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with three equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 1-44°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form distorted FLi6 octahedra that share corners with four equivalent O(2)Li5Mn octahedra,  an edgeedge with one F(1)Li6 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, and edges with four equivalent O(2)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 9-44°. is represented by the CIF card [CIF]
data_Li5MnO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.758
_cell_length_b   6.950
_cell_length_c   6.951
_cell_angle_alpha   90.382
_cell_angle_beta   102.205
_cell_angle_gamma   102.221
_symmetry_Int_Tables_number   1
_cell_volume   219.227
_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  0.375  0.481  0.769  1.0
  F  F1  1  0.375  0.769  0.481  1.0
  Li  Li2  1  0.513  0.482  0.482  1.0
  Li  Li3  1  0.237  0.768  0.768  1.0
  Li  Li4  1  0.758  0.531  0.975  1.0
  Li  Li5  1  0.992  0.275  0.719  1.0
  Li  Li6  1  0.992  0.719  0.275  1.0
  Li  Li7  1  0.758  0.975  0.531  1.0
  Li  Li8  1  0.504  0.215  0.774  1.0
  Li  Li9  1  0.504  0.774  0.215  1.0
  Li  Li10  1  0.246  0.035  0.476  1.0
  Li  Li11  1  0.246  0.476  0.035  1.0
  Mn  Mn12  1  0.742  0.251  0.251  1.0
  Mn  Mn13  1  0.008  0.999  0.999  1.0
  O  O14  1  0.875  0.275  0.974  1.0
  O  O15  1  0.875  0.975  0.276  1.0
  O  O16  1  0.621  0.523  0.225  1.0
  O  O17  1  0.621  0.225  0.523  1.0
  O  O18  1  0.129  0.025  0.727  1.0
  O  O19  1  0.129  0.727  0.025  1.0
[/CIF]
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