The crystal structure described by LiMnF4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms. Mn(1) is bonded to one F(1), one F(2), one F(4), and three equivalent F(3) atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded to one Li(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing FLiMn3 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.259
_cell_length_b   6.568
_cell_length_c   6.598
_cell_angle_alpha   75.254
_cell_angle_beta   90.000
_cell_angle_gamma   71.081
_symmetry_Int_Tables_number   1
_cell_volume   168.166
_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  0.096  0.809  0.220  1.0
  Li  Li1  1  0.904  0.191  0.780  1.0
  Mn  Mn2  1  0.202  0.597  0.804  1.0
  Mn  Mn3  1  0.798  0.403  0.196  1.0
  F  F4  1  0.065  0.871  0.867  1.0
  F  F5  1  0.139  0.722  0.519  1.0
  F  F6  1  0.734  0.532  0.881  1.0
  F  F7  1  0.653  0.694  0.221  1.0
  F  F8  1  0.347  0.306  0.779  1.0
  F  F9  1  0.266  0.468  0.119  1.0
  F  F10  1  0.861  0.278  0.481  1.0
  F  F11  1  0.935  0.129  0.133  1.0
[/CIF]
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The crystal structure described by LiMnF4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms. Mn(1) is bonded to one F(1), one F(2), one F(4), and three equivalent F(3) atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded to one Li(1) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing FLiMn3 trigonal pyramids. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.259
_cell_length_b   6.568
_cell_length_c   6.598
_cell_angle_alpha   75.254
_cell_angle_beta   90.000
_cell_angle_gamma   71.081
_symmetry_Int_Tables_number   1
_cell_volume   168.166
_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  0.096  0.809  0.220  1.0
  Li  Li1  1  0.904  0.191  0.780  1.0
  Mn  Mn2  1  0.202  0.597  0.804  1.0
  Mn  Mn3  1  0.798  0.403  0.196  1.0
  F  F4  1  0.065  0.871  0.867  1.0
  F  F5  1  0.139  0.722  0.519  1.0
  F  F6  1  0.734  0.532  0.881  1.0
  F  F7  1  0.653  0.694  0.221  1.0
  F  F8  1  0.347  0.306  0.779  1.0
  F  F9  1  0.266  0.468  0.119  1.0
  F  F10  1  0.861  0.278  0.481  1.0
  F  F11  1  0.935  0.129  0.133  1.0
[/CIF]
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