The compound described by Li2MnOF3 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(3), and two equivalent F(2) atoms to form distorted LiOF3 tetrahedra that share corners with six equivalent Mn(1)O2F4 octahedra and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 52-65°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra and edges with two equivalent Mn(1)O2F4 octahedra. O(1) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form OLi2Mn2 tetrahedra that share corners with two equivalent O(1)Li2Mn2 tetrahedra, corners with four equivalent F(3)Li2Mn2 tetrahedra, and  an edgeedge with one F(3)Li2Mn2 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Mn(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the third F site, F(3) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form FLi2Mn2 tetrahedra that share corners with two equivalent F(3)Li2Mn2 tetrahedra, corners with four equivalent O(1)Li2Mn2 tetrahedra, and  an edgeedge with one O(1)Li2Mn2 tetrahedra. is represented by the CIF card [CIF]
data_Li2MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.031
_cell_length_b   5.227
_cell_length_c   9.584
_cell_angle_alpha   90.001
_cell_angle_beta   93.236
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.573
_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  0.014  0.859  0.616  1.0
  F  F1  1  0.014  0.641  0.116  1.0
  F  F2  1  0.991  0.264  0.863  1.0
  F  F3  1  0.991  0.236  0.363  1.0
  F  F4  1  0.523  0.825  0.885  1.0
  F  F5  1  0.523  0.675  0.385  1.0
  Li  Li6  1  0.483  0.472  0.820  1.0
  Li  Li7  1  0.483  0.028  0.320  1.0
  Li  Li8  1  0.524  0.031  0.686  1.0
  Li  Li9  1  0.524  0.469  0.186  1.0
  Mn  Mn10  1  0.995  0.518  0.514  1.0
  Mn  Mn11  1  0.995  0.982  0.014  1.0
  O  O12  1  0.470  0.389  0.617  1.0
  O  O13  1  0.470  0.111  0.117  1.0
[/CIF]
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The compound described by Li2MnOF3 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(3), and two equivalent F(2) atoms to form distorted LiOF3 tetrahedra that share corners with six equivalent Mn(1)O2F4 octahedra and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 52-65°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra and edges with two equivalent Mn(1)O2F4 octahedra. O(1) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form OLi2Mn2 tetrahedra that share corners with two equivalent O(1)Li2Mn2 tetrahedra, corners with four equivalent F(3)Li2Mn2 tetrahedra, and  an edgeedge with one F(3)Li2Mn2 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Mn(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the third F site, F(3) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form FLi2Mn2 tetrahedra that share corners with two equivalent F(3)Li2Mn2 tetrahedra, corners with four equivalent O(1)Li2Mn2 tetrahedra, and  an edgeedge with one O(1)Li2Mn2 tetrahedra. is represented by the CIF card [CIF]
data_Li2MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.031
_cell_length_b   5.227
_cell_length_c   9.584
_cell_angle_alpha   90.001
_cell_angle_beta   93.236
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   151.573
_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  0.014  0.859  0.616  1.0
  F  F1  1  0.014  0.641  0.116  1.0
  F  F2  1  0.991  0.264  0.863  1.0
  F  F3  1  0.991  0.236  0.363  1.0
  F  F4  1  0.523  0.825  0.885  1.0
  F  F5  1  0.523  0.675  0.385  1.0
  Li  Li6  1  0.483  0.472  0.820  1.0
  Li  Li7  1  0.483  0.028  0.320  1.0
  Li  Li8  1  0.524  0.031  0.686  1.0
  Li  Li9  1  0.524  0.469  0.186  1.0
  Mn  Mn10  1  0.995  0.518  0.514  1.0
  Mn  Mn11  1  0.995  0.982  0.014  1.0
  O  O12  1  0.470  0.389  0.617  1.0
  O  O13  1  0.470  0.111  0.117  1.0
[/CIF]
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