The material described by Li8Mn(O2F)2 crystallizes in the triclinic P-1 space group. There are four 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 LiO2F2 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and  an edgeedge with one Li(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 17-51°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and  an edgeedge with one Li(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 28-52°. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(2)O3F tetrahedra,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and  an edgeedge with one Li(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 19-58°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Li(1)O2F2 tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(3)O3F tetrahedra, edges with two equivalent Li(1)O2F2 tetrahedra, edges with two equivalent Li(2)O3F tetrahedra, and edges with two equivalent Li(3)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), two equivalent Li(4), and one Mn(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), two equivalent Li(4), and one Mn(1) atom. F(1) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li8Mn(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.534
_cell_length_b   5.549
_cell_length_c   6.127
_cell_angle_alpha   64.231
_cell_angle_beta   64.816
_cell_angle_gamma   60.478
_symmetry_Int_Tables_number   1
_cell_volume   141.983
_cell_formula_units_Z   1
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  0.105  0.419  0.717  1.0
  F  F1  1  0.895  0.581  0.283  1.0
  Li  Li2  1  0.238  0.529  0.351  1.0
  Li  Li3  1  0.762  0.471  0.649  1.0
  Li  Li4  1  0.112  0.789  0.643  1.0
  Li  Li5  1  0.888  0.211  0.357  1.0
  Li  Li6  1  0.492  0.099  0.636  1.0
  Li  Li7  1  0.508  0.901  0.364  1.0
  Li  Li8  1  0.582  0.694  0.017  1.0
  Li  Li9  1  0.418  0.306  0.983  1.0
  Mn  Mn10  1  1.000  1.000  0.000  1.0
  O  O11  1  0.237  0.911  0.246  1.0
  O  O12  1  0.763  0.089  0.754  1.0
  O  O13  1  0.595  0.245  0.241  1.0
  O  O14  1  0.405  0.755  0.759  1.0
[/CIF]
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The material described by Li8Mn(O2F)2 crystallizes in the triclinic P-1 space group. There are four 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 LiO2F2 tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Li(2)O3F tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and  an edgeedge with one Li(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 17-51°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(1), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O3F tetrahedra,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and  an edgeedge with one Li(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 28-52°. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with three equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(2)O3F tetrahedra,  an edgeedge with one Mn(1)O4F2 octahedra,  an edgeedge with one Li(1)O2F2 tetrahedra,  an edgeedge with one Li(2)O3F tetrahedra, and  an edgeedge with one Li(3)O3F tetrahedra. The corner-sharing octahedral tilt angles range from 19-58°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(1) atom. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Li(1)O2F2 tetrahedra, corners with four equivalent Li(2)O3F tetrahedra, corners with four equivalent Li(3)O3F tetrahedra, edges with two equivalent Li(1)O2F2 tetrahedra, edges with two equivalent Li(2)O3F tetrahedra, and edges with two equivalent Li(3)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), two equivalent Li(4), and one Mn(1) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), two equivalent Li(4), and one Mn(1) atom. F(1) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li8Mn(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.534
_cell_length_b   5.549
_cell_length_c   6.127
_cell_angle_alpha   64.231
_cell_angle_beta   64.816
_cell_angle_gamma   60.478
_symmetry_Int_Tables_number   1
_cell_volume   141.983
_cell_formula_units_Z   1
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  0.105  0.419  0.717  1.0
  F  F1  1  0.895  0.581  0.283  1.0
  Li  Li2  1  0.238  0.529  0.351  1.0
  Li  Li3  1  0.762  0.471  0.649  1.0
  Li  Li4  1  0.112  0.789  0.643  1.0
  Li  Li5  1  0.888  0.211  0.357  1.0
  Li  Li6  1  0.492  0.099  0.636  1.0
  Li  Li7  1  0.508  0.901  0.364  1.0
  Li  Li8  1  0.582  0.694  0.017  1.0
  Li  Li9  1  0.418  0.306  0.983  1.0
  Mn  Mn10  1  1.000  1.000  0.000  1.0
  O  O11  1  0.237  0.911  0.246  1.0
  O  O12  1  0.763  0.089  0.754  1.0
  O  O13  1  0.595  0.245  0.241  1.0
  O  O14  1  0.405  0.755  0.759  1.0
[/CIF]
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