The compound described by LiMn3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. 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(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Mn site, Mn(2) 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 two equivalent Li(1)F6 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_LiMn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.297
_cell_length_b   4.770
_cell_length_c   5.622
_cell_angle_alpha   90.000
_cell_angle_beta   95.177
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.018
_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
  Li  Li0  1  1.000  1.000  1.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.249  0.980  0.735  1.0
  Mn  Mn4  1  0.251  0.480  0.265  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.749  0.520  0.735  1.0
  Mn  Mn7  1  0.751  0.020  0.265  1.0
  O  O8  1  0.171  0.671  0.504  1.0
  O  O9  1  0.329  0.171  0.496  1.0
  O  O10  1  0.671  0.830  0.504  1.0
  O  O11  1  0.829  0.329  0.496  1.0
  F  F12  1  0.079  0.188  0.714  1.0
  F  F13  1  0.075  0.297  0.214  1.0
  F  F14  1  0.180  0.792  0.002  1.0
  F  F15  1  0.320  0.292  0.998  1.0
  F  F16  1  0.425  0.797  0.786  1.0
  F  F17  1  0.421  0.688  0.286  1.0
  F  F18  1  0.579  0.312  0.714  1.0
  F  F19  1  0.575  0.203  0.214  1.0
  F  F20  1  0.680  0.708  0.002  1.0
  F  F21  1  0.820  0.208  0.998  1.0
  F  F22  1  0.925  0.703  0.786  1.0
  F  F23  1  0.921  0.812  0.286  1.0
[/CIF]
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The compound described by LiMn3(OF3)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. 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(2) atoms to form MnO2F4 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the second Mn site, Mn(2) 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 two equivalent Li(1)F6 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, corners with four equivalent Mn(2)O2F4 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. O(1) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_LiMn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.297
_cell_length_b   4.770
_cell_length_c   5.622
_cell_angle_alpha   90.000
_cell_angle_beta   95.177
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.018
_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
  Li  Li0  1  1.000  1.000  1.000  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.249  0.980  0.735  1.0
  Mn  Mn4  1  0.251  0.480  0.265  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.749  0.520  0.735  1.0
  Mn  Mn7  1  0.751  0.020  0.265  1.0
  O  O8  1  0.171  0.671  0.504  1.0
  O  O9  1  0.329  0.171  0.496  1.0
  O  O10  1  0.671  0.830  0.504  1.0
  O  O11  1  0.829  0.329  0.496  1.0
  F  F12  1  0.079  0.188  0.714  1.0
  F  F13  1  0.075  0.297  0.214  1.0
  F  F14  1  0.180  0.792  0.002  1.0
  F  F15  1  0.320  0.292  0.998  1.0
  F  F16  1  0.425  0.797  0.786  1.0
  F  F17  1  0.421  0.688  0.286  1.0
  F  F18  1  0.579  0.312  0.714  1.0
  F  F19  1  0.575  0.203  0.214  1.0
  F  F20  1  0.680  0.708  0.002  1.0
  F  F21  1  0.820  0.208  0.998  1.0
  F  F22  1  0.925  0.703  0.786  1.0
  F  F23  1  0.921  0.812  0.286  1.0
[/CIF]
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