The material described by Li2MnO2F is Caswellsilverite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with five equivalent Li(2)O4F2 octahedra, and edges with five equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with five equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. 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 two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with five equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with five equivalent O(2)Li4Mn2 octahedra, and edges with five equivalent F(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent F(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form FLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   5.161
_cell_length_c   5.162
_cell_angle_alpha   100.126
_cell_angle_beta   119.898
_cell_angle_gamma   100.070
_symmetry_Int_Tables_number   1
_cell_volume   111.645
_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  0.155  0.026  0.337  1.0
  F  F1  1  0.337  0.526  0.155  1.0
  Li  Li2  1  0.241  0.245  0.746  1.0
  Li  Li3  1  0.746  0.745  0.241  1.0
  Li  Li4  1  0.610  0.234  0.431  1.0
  Li  Li5  1  0.431  0.734  0.610  1.0
  Mn  Mn6  1  0.881  0.250  0.077  1.0
  Mn  Mn7  1  0.077  0.751  0.881  1.0
  O  O8  1  0.715  0.504  0.845  1.0
  O  O9  1  0.845  0.004  0.714  1.0
  O  O10  1  0.470  0.990  0.993  1.0
  O  O11  1  0.993  0.490  0.470  1.0
[/CIF]
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The material described by Li2MnO2F is Caswellsilverite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with five equivalent Li(2)O4F2 octahedra, and edges with five equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with five equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. 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 two equivalent Li(1)O4F2 octahedra, corners with two equivalent Li(2)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with five equivalent Li(1)O4F2 octahedra, and edges with five equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 4-16°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with five equivalent O(2)Li4Mn2 octahedra, and edges with five equivalent F(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent F(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form FLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with five equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-13°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   5.161
_cell_length_c   5.162
_cell_angle_alpha   100.126
_cell_angle_beta   119.898
_cell_angle_gamma   100.070
_symmetry_Int_Tables_number   1
_cell_volume   111.645
_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  0.155  0.026  0.337  1.0
  F  F1  1  0.337  0.526  0.155  1.0
  Li  Li2  1  0.241  0.245  0.746  1.0
  Li  Li3  1  0.746  0.745  0.241  1.0
  Li  Li4  1  0.610  0.234  0.431  1.0
  Li  Li5  1  0.431  0.734  0.610  1.0
  Mn  Mn6  1  0.881  0.250  0.077  1.0
  Mn  Mn7  1  0.077  0.751  0.881  1.0
  O  O8  1  0.715  0.504  0.845  1.0
  O  O9  1  0.845  0.004  0.714  1.0
  O  O10  1  0.470  0.990  0.993  1.0
  O  O11  1  0.993  0.490  0.470  1.0
[/CIF]
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