The material described by LiMnF4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 5-coordinate geometry to one F(3) and four equivalent F(2) atoms. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.442
_cell_length_b   5.442
_cell_length_c   7.697
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.200
_symmetry_Int_Tables_number   1
_cell_volume   151.913
_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  0.731  0.269  0.750  1.0
  Li  Li1  1  0.269  0.731  0.250  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  0.500  0.500  0.000  1.0
  F  F5  1  0.169  0.831  0.915  1.0
  F  F6  1  0.919  0.081  0.750  1.0
  F  F7  1  0.169  0.831  0.585  1.0
  F  F8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.831  0.169  0.415  1.0
  F  F10  1  0.081  0.919  0.250  1.0
  F  F11  1  0.831  0.169  0.085  1.0
[/CIF]
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The material described by LiMnF4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 5-coordinate geometry to one F(3) and four equivalent F(2) atoms. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.442
_cell_length_b   5.442
_cell_length_c   7.697
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   138.200
_symmetry_Int_Tables_number   1
_cell_volume   151.913
_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  0.731  0.269  0.750  1.0
  Li  Li1  1  0.269  0.731  0.250  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  0.500  0.500  0.000  1.0
  F  F5  1  0.169  0.831  0.915  1.0
  F  F6  1  0.919  0.081  0.750  1.0
  F  F7  1  0.169  0.831  0.585  1.0
  F  F8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.831  0.169  0.415  1.0
  F  F10  1  0.081  0.919  0.250  1.0
  F  F11  1  0.831  0.169  0.085  1.0
[/CIF]
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