The crystal structure described by Li2MnO2F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three 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 distorted LiO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, edges with three equivalent Li(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. 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(3)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with six equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the third Li site, Li(3) 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(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Mn(1)O4F2 octahedra, edges with three equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. There are two inequivalent Mn sites. In the first Mn site, 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(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Mn site, Mn(2) 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(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Mn(2) atom to form distorted 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 0-13°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Mn(2) atom 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 0-13°. F(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Mn(2) atom 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 0-10°. is represented by the CIF card [CIF]
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.225
_cell_length_b   5.151
_cell_length_c   9.832
_cell_angle_alpha   85.934
_cell_angle_beta   98.036
_cell_angle_gamma   120.474
_symmetry_Int_Tables_number   1
_cell_volume   225.791
_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  0.196  0.872  0.506  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.068  0.137  0.250  1.0
  Li  Li3  1  0.677  0.872  0.994  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Li  Li5  1  0.323  0.128  0.006  1.0
  Li  Li6  1  0.932  0.863  0.750  1.0
  Li  Li7  1  0.804  0.128  0.494  1.0
  Mn  Mn8  1  0.256  0.511  0.750  1.0
  Mn  Mn9  1  0.420  0.840  0.250  1.0
  Mn  Mn10  1  0.580  0.159  0.750  1.0
  Mn  Mn11  1  0.744  0.489  0.250  1.0
  O  O12  1  0.059  0.804  0.146  1.0
  O  O13  1  0.298  0.824  0.868  1.0
  O  O14  1  0.526  0.824  0.632  1.0
  O  O15  1  0.255  0.196  0.646  1.0
  O  O16  1  0.745  0.804  0.354  1.0
  O  O17  1  0.474  0.176  0.368  1.0
  O  O18  1  0.702  0.176  0.132  1.0
  O  O19  1  0.941  0.196  0.854  1.0
  F  F20  1  0.129  0.485  0.383  1.0
  F  F21  1  0.644  0.515  0.883  1.0
  F  F22  1  0.356  0.485  0.117  1.0
  F  F23  1  0.871  0.515  0.617  1.0
[/CIF]
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The crystal structure described by Li2MnO2F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/c space group. There are three 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 distorted LiO4F2 octahedra that share corners with two equivalent Li(3)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, edges with three equivalent Li(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. 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(3)O4F2 octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with six equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. In the third Li site, Li(3) 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(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Mn(1)O4F2 octahedra, edges with three equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. There are two inequivalent Mn sites. In the first Mn site, 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(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the second Mn site, Mn(2) 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(2)O4F2 octahedra, corners with four equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O4F2 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Mn(2) atom to form distorted 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 0-13°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Mn(2) atom 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 0-13°. F(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), and one Mn(2) atom 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 0-10°. is represented by the CIF card [CIF]
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.225
_cell_length_b   5.151
_cell_length_c   9.832
_cell_angle_alpha   85.934
_cell_angle_beta   98.036
_cell_angle_gamma   120.474
_symmetry_Int_Tables_number   1
_cell_volume   225.791
_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  0.196  0.872  0.506  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.068  0.137  0.250  1.0
  Li  Li3  1  0.677  0.872  0.994  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Li  Li5  1  0.323  0.128  0.006  1.0
  Li  Li6  1  0.932  0.863  0.750  1.0
  Li  Li7  1  0.804  0.128  0.494  1.0
  Mn  Mn8  1  0.256  0.511  0.750  1.0
  Mn  Mn9  1  0.420  0.840  0.250  1.0
  Mn  Mn10  1  0.580  0.159  0.750  1.0
  Mn  Mn11  1  0.744  0.489  0.250  1.0
  O  O12  1  0.059  0.804  0.146  1.0
  O  O13  1  0.298  0.824  0.868  1.0
  O  O14  1  0.526  0.824  0.632  1.0
  O  O15  1  0.255  0.196  0.646  1.0
  O  O16  1  0.745  0.804  0.354  1.0
  O  O17  1  0.474  0.176  0.368  1.0
  O  O18  1  0.702  0.176  0.132  1.0
  O  O19  1  0.941  0.196  0.854  1.0
  F  F20  1  0.129  0.485  0.383  1.0
  F  F21  1  0.644  0.515  0.883  1.0
  F  F22  1  0.356  0.485  0.117  1.0
  F  F23  1  0.871  0.515  0.617  1.0
[/CIF]
.