The material structure described by Li3MnO2F is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnnm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(1)O3F trigonal pyramids, corners with five equivalent Li(2)O2F2 trigonal pyramids, and edges with two equivalent Li(3)O3F tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent F(1) atoms to form distorted LiO2F2 trigonal pyramids that share  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(2)O2F2 trigonal pyramids, corners with five equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent Li(3)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(3)O3F tetrahedra,  a cornercorner with one Li(2)O2F2 trigonal pyramid,  a cornercorner with one Li(1)O3F trigonal pyramid, edges with two equivalent Li(2)O2F2 trigonal pyramids, and edges with two equivalent Li(1)O3F trigonal pyramids. Mn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), two equivalent O(1), and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one O(2)Li4Mn trigonal bipyramid,  a cornercorner with one F(1)Li4Mn trigonal bipyramid,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li4Mn trigonal bipyramids, and edges with three equivalent F(1)Li4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Mn(1) atom to form OLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn trigonal bipyramids, corners with four equivalent F(1)Li4Mn trigonal bipyramids, edges with three equivalent O(1)Li4Mn2 octahedra, and  an edgeedge with one F(1)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. F(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Mn(1) atom to form distorted FLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent F(1)Li4Mn trigonal bipyramids, corners with four equivalent O(2)Li4Mn trigonal bipyramids, edges with three equivalent O(1)Li4Mn2 octahedra, and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.023
_cell_length_b   9.972
_cell_length_c   3.550
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.438
_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  0.095  0.344  0.500  1.0
  Li  Li1  1  0.154  0.572  0.000  1.0
  Li  Li2  1  0.167  0.180  0.000  1.0
  Li  Li3  1  0.333  0.680  0.500  1.0
  Li  Li4  1  0.346  0.072  0.500  1.0
  Li  Li5  1  0.405  0.844  0.000  1.0
  Li  Li6  1  0.595  0.156  0.000  1.0
  Li  Li7  1  0.654  0.928  0.500  1.0
  Li  Li8  1  0.667  0.320  0.500  1.0
  Li  Li9  1  0.833  0.820  0.000  1.0
  Li  Li10  1  0.846  0.428  0.000  1.0
  Li  Li11  1  0.905  0.656  0.500  1.0
  Mn  Mn12  1  0.115  0.898  0.500  1.0
  Mn  Mn13  1  0.385  0.398  0.000  1.0
  Mn  Mn14  1  0.615  0.602  1.000  1.0
  Mn  Mn15  1  0.885  0.102  0.500  1.0
  O  O16  1  0.106  0.116  0.500  1.0
  O  O17  1  0.170  0.378  0.000  1.0
  O  O18  1  0.330  0.878  0.500  1.0
  O  O19  1  0.394  0.616  0.000  1.0
  O  O20  1  0.606  0.384  0.000  1.0
  O  O21  1  0.670  0.122  0.500  1.0
  O  O22  1  0.830  0.622  0.000  1.0
  O  O23  1  0.894  0.884  0.500  1.0
  F  F24  1  0.118  0.645  0.500  1.0
  F  F25  1  0.382  0.145  0.000  1.0
  F  F26  1  0.618  0.855  0.000  1.0
  F  F27  1  0.882  0.355  0.500  1.0
[/CIF]
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The material structure described by Li3MnO2F is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnnm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F trigonal pyramids that share  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(1)O3F trigonal pyramids, corners with five equivalent Li(2)O2F2 trigonal pyramids, and edges with two equivalent Li(3)O3F tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent F(1) atoms to form distorted LiO2F2 trigonal pyramids that share  a cornercorner with one Li(3)O3F tetrahedra, corners with two equivalent Li(2)O2F2 trigonal pyramids, corners with five equivalent Li(1)O3F trigonal pyramids, and edges with two equivalent Li(3)O3F tetrahedra. In the third Li site, Li(3) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form LiO3F tetrahedra that share corners with two equivalent Li(3)O3F tetrahedra,  a cornercorner with one Li(2)O2F2 trigonal pyramid,  a cornercorner with one Li(1)O3F trigonal pyramid, edges with two equivalent Li(2)O2F2 trigonal pyramids, and edges with two equivalent Li(1)O3F trigonal pyramids. Mn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), two equivalent O(1), and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one O(2)Li4Mn trigonal bipyramid,  a cornercorner with one F(1)Li4Mn trigonal bipyramid,  an edgeedge with one O(1)Li4Mn2 octahedra, edges with three equivalent O(2)Li4Mn trigonal bipyramids, and edges with three equivalent F(1)Li4Mn trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Mn(1) atom to form OLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn trigonal bipyramids, corners with four equivalent F(1)Li4Mn trigonal bipyramids, edges with three equivalent O(1)Li4Mn2 octahedra, and  an edgeedge with one F(1)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. F(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Mn(1) atom to form distorted FLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with two equivalent F(1)Li4Mn trigonal bipyramids, corners with four equivalent O(2)Li4Mn trigonal bipyramids, edges with three equivalent O(1)Li4Mn2 octahedra, and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. The corner-sharing octahedral tilt angles are 2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.023
_cell_length_b   9.972
_cell_length_c   3.550
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.438
_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  0.095  0.344  0.500  1.0
  Li  Li1  1  0.154  0.572  0.000  1.0
  Li  Li2  1  0.167  0.180  0.000  1.0
  Li  Li3  1  0.333  0.680  0.500  1.0
  Li  Li4  1  0.346  0.072  0.500  1.0
  Li  Li5  1  0.405  0.844  0.000  1.0
  Li  Li6  1  0.595  0.156  0.000  1.0
  Li  Li7  1  0.654  0.928  0.500  1.0
  Li  Li8  1  0.667  0.320  0.500  1.0
  Li  Li9  1  0.833  0.820  0.000  1.0
  Li  Li10  1  0.846  0.428  0.000  1.0
  Li  Li11  1  0.905  0.656  0.500  1.0
  Mn  Mn12  1  0.115  0.898  0.500  1.0
  Mn  Mn13  1  0.385  0.398  0.000  1.0
  Mn  Mn14  1  0.615  0.602  1.000  1.0
  Mn  Mn15  1  0.885  0.102  0.500  1.0
  O  O16  1  0.106  0.116  0.500  1.0
  O  O17  1  0.170  0.378  0.000  1.0
  O  O18  1  0.330  0.878  0.500  1.0
  O  O19  1  0.394  0.616  0.000  1.0
  O  O20  1  0.606  0.384  0.000  1.0
  O  O21  1  0.670  0.122  0.500  1.0
  O  O22  1  0.830  0.622  0.000  1.0
  O  O23  1  0.894  0.884  0.500  1.0
  F  F24  1  0.118  0.645  0.500  1.0
  F  F25  1  0.382  0.145  0.000  1.0
  F  F26  1  0.618  0.855  0.000  1.0
  F  F27  1  0.882  0.355  0.500  1.0
[/CIF]
.