The material described by LiMnF4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with two equivalent Mn(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.042
_cell_length_b   5.042
_cell_length_c   6.432
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.163
_symmetry_Int_Tables_number   1
_cell_volume   155.368
_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  0.637  0.363  0.250  1.0
  Li  Li1  1  0.363  0.637  0.750  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.208  0.235  0.750  1.0
  F  F5  1  0.235  0.208  0.250  1.0
  F  F6  1  0.224  0.776  0.519  1.0
  F  F7  1  0.776  0.224  0.019  1.0
  F  F8  1  0.224  0.776  0.981  1.0
  F  F9  1  0.776  0.224  0.481  1.0
  F  F10  1  0.792  0.765  0.250  1.0
  F  F11  1  0.765  0.792  0.750  1.0
[/CIF]
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The material described by LiMnF4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with two equivalent Mn(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.042
_cell_length_b   5.042
_cell_length_c   6.432
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.163
_symmetry_Int_Tables_number   1
_cell_volume   155.368
_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  0.637  0.363  0.250  1.0
  Li  Li1  1  0.363  0.637  0.750  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.208  0.235  0.750  1.0
  F  F5  1  0.235  0.208  0.250  1.0
  F  F6  1  0.224  0.776  0.519  1.0
  F  F7  1  0.776  0.224  0.019  1.0
  F  F8  1  0.224  0.776  0.981  1.0
  F  F9  1  0.776  0.224  0.481  1.0
  F  F10  1  0.792  0.765  0.250  1.0
  F  F11  1  0.765  0.792  0.750  1.0
[/CIF]
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