The material structure described by LiMnF4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent F(1) and two equivalent F(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.076
_cell_length_b   5.328
_cell_length_c   6.330
_cell_angle_alpha   114.504
_cell_angle_beta   107.193
_cell_angle_gamma   89.851
_symmetry_Int_Tables_number   1
_cell_volume   147.398
_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  0.743  0.137  0.994  1.0
  Li  Li1  1  0.257  0.863  0.006  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.496  0.773  0.801  1.0
  F  F5  1  0.357  0.212  0.643  1.0
  F  F6  1  0.998  0.023  0.803  1.0
  F  F7  1  0.853  0.425  0.639  1.0
  F  F8  1  0.147  0.575  0.361  1.0
  F  F9  1  0.002  0.977  0.197  1.0
  F  F10  1  0.643  0.788  0.357  1.0
  F  F11  1  0.504  0.227  0.199  1.0
[/CIF]
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The material structure described by LiMnF4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent F(1) and two equivalent F(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.076
_cell_length_b   5.328
_cell_length_c   6.330
_cell_angle_alpha   114.504
_cell_angle_beta   107.193
_cell_angle_gamma   89.851
_symmetry_Int_Tables_number   1
_cell_volume   147.398
_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  0.743  0.137  0.994  1.0
  Li  Li1  1  0.257  0.863  0.006  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.496  0.773  0.801  1.0
  F  F5  1  0.357  0.212  0.643  1.0
  F  F6  1  0.998  0.023  0.803  1.0
  F  F7  1  0.853  0.425  0.639  1.0
  F  F8  1  0.147  0.575  0.361  1.0
  F  F9  1  0.002  0.977  0.197  1.0
  F  F10  1  0.643  0.788  0.357  1.0
  F  F11  1  0.504  0.227  0.199  1.0
[/CIF]
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