The compound described by LiMnF3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent F(3) atoms. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 63°. 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) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded to two equivalent Li(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing FLi2Mn2 tetrahedra. is represented by the CIF file [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.240
_cell_length_b   6.411
_cell_length_c   6.411
_cell_angle_alpha   107.652
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.892
_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  0.500  0.194  0.450  1.0
  F  F1  1  0.500  0.450  0.194  1.0
  F  F2  1  0.000  0.862  0.138  1.0
  F  F3  1  0.000  0.138  0.862  1.0
  F  F4  1  0.500  0.806  0.550  1.0
  F  F5  1  0.500  0.550  0.806  1.0
  Li  Li6  1  0.500  0.500  0.500  1.0
  Li  Li7  1  0.500  0.000  1.000  1.0
  Mn  Mn8  1  1.000  0.000  0.500  1.0
  Mn  Mn9  1  1.000  0.500  1.000  1.0
[/CIF]
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The compound described by LiMnF3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent F(3) atoms. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 63°. 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) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded to two equivalent Li(2) and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing FLi2Mn2 tetrahedra. is represented by the CIF file [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.240
_cell_length_b   6.411
_cell_length_c   6.411
_cell_angle_alpha   107.652
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.892
_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  0.500  0.194  0.450  1.0
  F  F1  1  0.500  0.450  0.194  1.0
  F  F2  1  0.000  0.862  0.138  1.0
  F  F3  1  0.000  0.138  0.862  1.0
  F  F4  1  0.500  0.806  0.550  1.0
  F  F5  1  0.500  0.550  0.806  1.0
  Li  Li6  1  0.500  0.500  0.500  1.0
  Li  Li7  1  0.500  0.000  1.000  1.0
  Mn  Mn8  1  1.000  0.000  0.500  1.0
  Mn  Mn9  1  1.000  0.500  1.000  1.0
[/CIF]
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