The structure described by Li3Mn(OF)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/c 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(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with four equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with four equivalent F(1)Li5Mn octahedra, edges with six equivalent O(1)Li4Mn2 octahedra, and edges with six equivalent F(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-7°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form FLi5Mn octahedra that share corners with two equivalent F(1)Li5Mn octahedra, corners with four equivalent O(1)Li4Mn2 octahedra, edges with six equivalent O(1)Li4Mn2 octahedra, and edges with six equivalent F(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-7°. is represented by the CIF file [CIF]
data_Li3Mn(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.059
_cell_length_b   5.074
_cell_length_c   6.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.807
_symmetry_Int_Tables_number   1
_cell_volume   147.622
_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  0.005  0.752  0.381  1.0
  F  F1  1  0.505  0.752  0.619  1.0
  F  F2  1  0.495  0.248  0.381  1.0
  F  F3  1  0.995  0.248  0.619  1.0
  Li  Li4  1  0.250  0.500  0.888  1.0
  Li  Li5  1  0.750  0.500  0.112  1.0
  Li  Li6  1  0.250  0.500  0.360  1.0
  Li  Li7  1  0.750  0.500  0.640  1.0
  Li  Li8  1  0.250  1.000  0.631  1.0
  Li  Li9  1  0.750  1.000  0.369  1.0
  Mn  Mn10  1  0.250  0.000  0.109  1.0
  Mn  Mn11  1  0.750  1.000  0.891  1.0
  O  O12  1  0.015  0.233  0.119  1.0
  O  O13  1  0.485  0.767  0.119  1.0
  O  O14  1  0.515  0.233  0.881  1.0
  O  O15  1  0.985  0.767  0.881  1.0
[/CIF]
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The structure described by Li3Mn(OF)2 is beta Polonium-derived structured and crystallizes in the monoclinic P2/c 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(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with four equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O2F4 octahedra, corners with four equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(3)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with four equivalent Li(3)O2F4 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with four equivalent F(1)Li5Mn octahedra, edges with six equivalent O(1)Li4Mn2 octahedra, and edges with six equivalent F(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 2-7°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Mn(1) atom to form FLi5Mn octahedra that share corners with two equivalent F(1)Li5Mn octahedra, corners with four equivalent O(1)Li4Mn2 octahedra, edges with six equivalent O(1)Li4Mn2 octahedra, and edges with six equivalent F(1)Li5Mn octahedra. The corner-sharing octahedral tilt angles range from 4-7°. is represented by the CIF file [CIF]
data_Li3Mn(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.059
_cell_length_b   5.074
_cell_length_c   6.007
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.807
_symmetry_Int_Tables_number   1
_cell_volume   147.622
_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  0.005  0.752  0.381  1.0
  F  F1  1  0.505  0.752  0.619  1.0
  F  F2  1  0.495  0.248  0.381  1.0
  F  F3  1  0.995  0.248  0.619  1.0
  Li  Li4  1  0.250  0.500  0.888  1.0
  Li  Li5  1  0.750  0.500  0.112  1.0
  Li  Li6  1  0.250  0.500  0.360  1.0
  Li  Li7  1  0.750  0.500  0.640  1.0
  Li  Li8  1  0.250  1.000  0.631  1.0
  Li  Li9  1  0.750  1.000  0.369  1.0
  Mn  Mn10  1  0.250  0.000  0.109  1.0
  Mn  Mn11  1  0.750  1.000  0.891  1.0
  O  O12  1  0.015  0.233  0.119  1.0
  O  O13  1  0.485  0.767  0.119  1.0
  O  O14  1  0.515  0.233  0.881  1.0
  O  O15  1  0.985  0.767  0.881  1.0
[/CIF]
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