The compound described by Li2MnF6 is Hydrophilite-derived structured and crystallizes in the trigonal P-3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Li site, Li(2) is bonded to six equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Li site, Li(3) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. Mn(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form MnF6 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   5.043
_cell_length_c   9.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   198.296
_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  0.333  0.667  0.256  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.667  0.333  0.744  1.0
  Mn  Mn4  1  0.333  0.667  0.750  1.0
  Mn  Mn5  1  0.667  0.333  0.250  1.0
  F  F6  1  0.334  0.969  0.634  1.0
  F  F7  1  0.365  0.028  0.136  1.0
  F  F8  1  0.972  0.337  0.136  1.0
  F  F9  1  0.031  0.365  0.634  1.0
  F  F10  1  0.337  0.365  0.864  1.0
  F  F11  1  0.365  0.334  0.366  1.0
  F  F12  1  0.635  0.666  0.634  1.0
  F  F13  1  0.663  0.635  0.136  1.0
  F  F14  1  0.969  0.635  0.366  1.0
  F  F15  1  0.028  0.663  0.864  1.0
  F  F16  1  0.635  0.972  0.864  1.0
  F  F17  1  0.666  0.031  0.366  1.0
[/CIF]
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The compound described by Li2MnF6 is Hydrophilite-derived structured and crystallizes in the trigonal P-3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the second Li site, Li(2) is bonded to six equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the third Li site, Li(3) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. Mn(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form MnF6 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.043
_cell_length_b   5.043
_cell_length_c   9.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   198.296
_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  0.333  0.667  0.256  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.667  0.333  0.744  1.0
  Mn  Mn4  1  0.333  0.667  0.750  1.0
  Mn  Mn5  1  0.667  0.333  0.250  1.0
  F  F6  1  0.334  0.969  0.634  1.0
  F  F7  1  0.365  0.028  0.136  1.0
  F  F8  1  0.972  0.337  0.136  1.0
  F  F9  1  0.031  0.365  0.634  1.0
  F  F10  1  0.337  0.365  0.864  1.0
  F  F11  1  0.365  0.334  0.366  1.0
  F  F12  1  0.635  0.666  0.634  1.0
  F  F13  1  0.663  0.635  0.136  1.0
  F  F14  1  0.969  0.635  0.366  1.0
  F  F15  1  0.028  0.663  0.864  1.0
  F  F16  1  0.635  0.972  0.864  1.0
  F  F17  1  0.666  0.031  0.366  1.0
[/CIF]
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