The crystal structure described by LiMnF3 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(2) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Mn(1)F6 octahedra, edges with three equivalent Mn(2)F6 octahedra,  a faceface with one Li(3)F6 octahedra, and  a faceface with one Mn(4)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent F(1) atoms. In the third Li site, Li(3) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with three equivalent Mn(2)F6 octahedra, edges with three equivalent Mn(1)F6 octahedra,  a faceface with one Li(1)F6 octahedra, and  a faceface with one Mn(3)F6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted MnF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Mn(2)F6 octahedra, corners with three equivalent Mn(3)F6 octahedra, and edges with three equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the second Mn site, Mn(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form distorted MnF6 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(4)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the third Mn site, Mn(3) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with two equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourth Mn site, Mn(4) is bonded to six equivalent F(3) atoms to form distorted MnF6 octahedra that share corners with six equivalent Mn(2)F6 octahedra and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one Mn(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   5.328
_cell_length_c   15.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   378.307
_cell_formula_units_Z   6
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  0.000  0.000  0.830  1.0
  Li  Li1  1  0.667  0.333  0.555  1.0
  Li  Li2  1  0.000  0.000  0.676  1.0
  Li  Li3  1  0.000  0.000  0.324  1.0
  Li  Li4  1  0.333  0.667  0.445  1.0
  Li  Li5  1  0.000  0.000  0.170  1.0
  Mn  Mn6  1  0.667  0.333  0.317  1.0
  Mn  Mn7  1  0.667  0.333  0.841  1.0
  Mn  Mn8  1  0.333  0.667  0.159  1.0
  Mn  Mn9  1  0.000  0.000  0.500  1.0
  Mn  Mn10  1  0.000  0.000  0.000  1.0
  Mn  Mn11  1  0.333  0.667  0.683  1.0
  F  F12  1  0.334  0.017  0.420  1.0
  F  F13  1  0.320  0.014  0.739  1.0
  F  F14  1  0.307  0.278  0.902  1.0
  F  F15  1  0.307  0.320  0.261  1.0
  F  F16  1  0.722  0.029  0.902  1.0
  F  F17  1  0.983  0.317  0.420  1.0
  F  F18  1  0.693  0.680  0.739  1.0
  F  F19  1  0.029  0.307  0.098  1.0
  F  F20  1  0.683  0.666  0.420  1.0
  F  F21  1  0.986  0.307  0.739  1.0
  F  F22  1  0.014  0.693  0.261  1.0
  F  F23  1  0.317  0.334  0.580  1.0
  F  F24  1  0.971  0.693  0.902  1.0
  F  F25  1  0.017  0.683  0.580  1.0
  F  F26  1  0.278  0.971  0.098  1.0
  F  F27  1  0.693  0.722  0.098  1.0
  F  F28  1  0.680  0.986  0.261  1.0
  F  F29  1  0.666  0.983  0.580  1.0
[/CIF]
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The crystal structure described by LiMnF3 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(2) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Mn(1)F6 octahedra, edges with three equivalent Mn(2)F6 octahedra,  a faceface with one Li(3)F6 octahedra, and  a faceface with one Mn(4)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Li site, Li(2) is bonded in a trigonal planar geometry to three equivalent F(1) atoms. In the third Li site, Li(3) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with three equivalent Mn(2)F6 octahedra, edges with three equivalent Mn(1)F6 octahedra,  a faceface with one Li(1)F6 octahedra, and  a faceface with one Mn(3)F6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted MnF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Mn(2)F6 octahedra, corners with three equivalent Mn(3)F6 octahedra, and edges with three equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the second Mn site, Mn(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form distorted MnF6 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(4)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the third Mn site, Mn(3) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and faces with two equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourth Mn site, Mn(4) is bonded to six equivalent F(3) atoms to form distorted MnF6 octahedra that share corners with six equivalent Mn(2)F6 octahedra and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one Mn(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.328
_cell_length_b   5.328
_cell_length_c   15.386
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   378.307
_cell_formula_units_Z   6
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  0.000  0.000  0.830  1.0
  Li  Li1  1  0.667  0.333  0.555  1.0
  Li  Li2  1  0.000  0.000  0.676  1.0
  Li  Li3  1  0.000  0.000  0.324  1.0
  Li  Li4  1  0.333  0.667  0.445  1.0
  Li  Li5  1  0.000  0.000  0.170  1.0
  Mn  Mn6  1  0.667  0.333  0.317  1.0
  Mn  Mn7  1  0.667  0.333  0.841  1.0
  Mn  Mn8  1  0.333  0.667  0.159  1.0
  Mn  Mn9  1  0.000  0.000  0.500  1.0
  Mn  Mn10  1  0.000  0.000  0.000  1.0
  Mn  Mn11  1  0.333  0.667  0.683  1.0
  F  F12  1  0.334  0.017  0.420  1.0
  F  F13  1  0.320  0.014  0.739  1.0
  F  F14  1  0.307  0.278  0.902  1.0
  F  F15  1  0.307  0.320  0.261  1.0
  F  F16  1  0.722  0.029  0.902  1.0
  F  F17  1  0.983  0.317  0.420  1.0
  F  F18  1  0.693  0.680  0.739  1.0
  F  F19  1  0.029  0.307  0.098  1.0
  F  F20  1  0.683  0.666  0.420  1.0
  F  F21  1  0.986  0.307  0.739  1.0
  F  F22  1  0.014  0.693  0.261  1.0
  F  F23  1  0.317  0.334  0.580  1.0
  F  F24  1  0.971  0.693  0.902  1.0
  F  F25  1  0.017  0.683  0.580  1.0
  F  F26  1  0.278  0.971  0.098  1.0
  F  F27  1  0.693  0.722  0.098  1.0
  F  F28  1  0.680  0.986  0.261  1.0
  F  F29  1  0.666  0.983  0.580  1.0
[/CIF]
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