The crystal structure described by LiMn2OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pca2_1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with six equivalent Mn(2)F6 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Mn site, Mn(2) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with six equivalent Li(1)OF5 octahedra, and edges with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 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) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.552
_cell_length_b   17.041
_cell_length_c   4.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.376
_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  0.017  0.383  0.244  1.0
  Li  Li1  1  0.017  0.617  0.744  1.0
  Li  Li2  1  0.483  0.883  0.244  1.0
  Li  Li3  1  0.483  0.117  0.744  1.0
  Mn  Mn4  1  0.031  0.279  0.757  1.0
  Mn  Mn5  1  0.985  0.056  0.248  1.0
  Mn  Mn6  1  0.031  0.721  0.257  1.0
  Mn  Mn7  1  0.985  0.944  0.748  1.0
  Mn  Mn8  1  0.515  0.556  0.248  1.0
  Mn  Mn9  1  0.469  0.779  0.757  1.0
  Mn  Mn10  1  0.515  0.444  0.748  1.0
  Mn  Mn11  1  0.469  0.221  0.257  1.0
  O  O12  1  0.249  0.290  0.069  1.0
  O  O13  1  0.249  0.710  0.569  1.0
  O  O14  1  0.251  0.210  0.569  1.0
  O  O15  1  0.251  0.790  0.069  1.0
  F  F16  1  0.235  0.631  0.084  1.0
  F  F17  1  0.235  0.369  0.584  1.0
  F  F18  1  0.217  0.040  0.573  1.0
  F  F19  1  0.217  0.960  0.073  1.0
  F  F20  1  0.283  0.460  0.073  1.0
  F  F21  1  0.283  0.540  0.573  1.0
  F  F22  1  0.265  0.869  0.584  1.0
  F  F23  1  0.265  0.131  0.084  1.0
  F  F24  1  0.743  0.791  0.442  1.0
  F  F25  1  0.743  0.209  0.942  1.0
  F  F26  1  0.707  0.866  0.915  1.0
  F  F27  1  0.707  0.134  0.415  1.0
  F  F28  1  0.740  0.461  0.417  1.0
  F  F29  1  0.740  0.539  0.917  1.0
  F  F30  1  0.760  0.039  0.917  1.0
  F  F31  1  0.760  0.961  0.417  1.0
  F  F32  1  0.793  0.366  0.915  1.0
  F  F33  1  0.793  0.634  0.415  1.0
  F  F34  1  0.757  0.291  0.442  1.0
  F  F35  1  0.757  0.709  0.942  1.0
[/CIF]
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The crystal structure described by LiMn2OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pca2_1 space group. Li(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with six equivalent Mn(2)F6 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the second Mn site, Mn(2) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with six equivalent Li(1)OF5 octahedra, and edges with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 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) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn2OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.552
_cell_length_b   17.041
_cell_length_c   4.904
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   380.376
_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  0.017  0.383  0.244  1.0
  Li  Li1  1  0.017  0.617  0.744  1.0
  Li  Li2  1  0.483  0.883  0.244  1.0
  Li  Li3  1  0.483  0.117  0.744  1.0
  Mn  Mn4  1  0.031  0.279  0.757  1.0
  Mn  Mn5  1  0.985  0.056  0.248  1.0
  Mn  Mn6  1  0.031  0.721  0.257  1.0
  Mn  Mn7  1  0.985  0.944  0.748  1.0
  Mn  Mn8  1  0.515  0.556  0.248  1.0
  Mn  Mn9  1  0.469  0.779  0.757  1.0
  Mn  Mn10  1  0.515  0.444  0.748  1.0
  Mn  Mn11  1  0.469  0.221  0.257  1.0
  O  O12  1  0.249  0.290  0.069  1.0
  O  O13  1  0.249  0.710  0.569  1.0
  O  O14  1  0.251  0.210  0.569  1.0
  O  O15  1  0.251  0.790  0.069  1.0
  F  F16  1  0.235  0.631  0.084  1.0
  F  F17  1  0.235  0.369  0.584  1.0
  F  F18  1  0.217  0.040  0.573  1.0
  F  F19  1  0.217  0.960  0.073  1.0
  F  F20  1  0.283  0.460  0.073  1.0
  F  F21  1  0.283  0.540  0.573  1.0
  F  F22  1  0.265  0.869  0.584  1.0
  F  F23  1  0.265  0.131  0.084  1.0
  F  F24  1  0.743  0.791  0.442  1.0
  F  F25  1  0.743  0.209  0.942  1.0
  F  F26  1  0.707  0.866  0.915  1.0
  F  F27  1  0.707  0.134  0.415  1.0
  F  F28  1  0.740  0.461  0.417  1.0
  F  F29  1  0.740  0.539  0.917  1.0
  F  F30  1  0.760  0.039  0.917  1.0
  F  F31  1  0.760  0.961  0.417  1.0
  F  F32  1  0.793  0.366  0.915  1.0
  F  F33  1  0.793  0.634  0.415  1.0
  F  F34  1  0.757  0.291  0.442  1.0
  F  F35  1  0.757  0.709  0.942  1.0
[/CIF]
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