The compound described by Li2MnOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.721
_cell_length_c   5.721
_cell_angle_alpha   61.223
_cell_angle_beta   89.351
_cell_angle_gamma   89.351
_symmetry_Int_Tables_number   1
_cell_volume   151.288
_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  0.125  0.279  0.983  1.0
  F  F1  1  0.375  0.017  0.721  1.0
  F  F2  1  0.613  0.000  0.280  1.0
  F  F3  1  0.887  0.720  1.000  1.0
  F  F4  1  0.583  0.524  0.746  1.0
  F  F5  1  0.917  0.254  0.476  1.0
  Li  Li6  1  0.244  0.666  0.966  1.0
  Li  Li7  1  0.256  0.034  0.334  1.0
  Li  Li8  1  0.723  0.928  0.659  1.0
  Li  Li9  1  0.777  0.341  0.072  1.0
  Mn  Mn10  1  0.250  0.386  0.614  1.0
  Mn  Mn11  1  0.750  0.633  0.367  1.0
  O  O12  1  0.057  0.706  0.488  1.0
  O  O13  1  0.443  0.512  0.294  1.0
[/CIF]
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The compound described by Li2MnOF3 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing MnO2F4 octahedra. O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.275
_cell_length_b   5.721
_cell_length_c   5.721
_cell_angle_alpha   61.223
_cell_angle_beta   89.351
_cell_angle_gamma   89.351
_symmetry_Int_Tables_number   1
_cell_volume   151.288
_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  0.125  0.279  0.983  1.0
  F  F1  1  0.375  0.017  0.721  1.0
  F  F2  1  0.613  0.000  0.280  1.0
  F  F3  1  0.887  0.720  1.000  1.0
  F  F4  1  0.583  0.524  0.746  1.0
  F  F5  1  0.917  0.254  0.476  1.0
  Li  Li6  1  0.244  0.666  0.966  1.0
  Li  Li7  1  0.256  0.034  0.334  1.0
  Li  Li8  1  0.723  0.928  0.659  1.0
  Li  Li9  1  0.777  0.341  0.072  1.0
  Mn  Mn10  1  0.250  0.386  0.614  1.0
  Mn  Mn11  1  0.750  0.633  0.367  1.0
  O  O12  1  0.057  0.706  0.488  1.0
  O  O13  1  0.443  0.512  0.294  1.0
[/CIF]
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