The material structure described by LiMnF4 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent Mn(2)F6 octahedra and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with four equivalent Mn(2)F6 octahedra and edges with two equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-60°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the second Mn site, Mn(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted MnF6 octahedra that share corners with four equivalent Li(2)F6 octahedra and corners with four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-60°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. is represented by the CIF file [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.907
_cell_length_b   5.531
_cell_length_c   6.277
_cell_angle_alpha   116.140
_cell_angle_beta   111.952
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.039
_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  0.687  0.496  0.718  1.0
  F  F1  1  0.683  0.028  0.796  1.0
  F  F2  1  0.187  0.722  0.718  1.0
  F  F3  1  0.183  0.268  0.796  1.0
  F  F4  1  0.317  0.972  0.204  1.0
  F  F5  1  0.313  0.504  0.282  1.0
  F  F6  1  0.817  0.732  0.204  1.0
  F  F7  1  0.813  0.278  0.282  1.0
  Li  Li8  1  0.750  0.680  0.500  1.0
  Li  Li9  1  0.250  0.320  0.500  1.0
  Mn  Mn10  1  0.500  1.000  1.000  1.0
  Mn  Mn11  1  0.000  0.500  1.000  1.0
[/CIF]
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The material structure described by LiMnF4 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent Mn(2)F6 octahedra and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form LiF6 octahedra that share corners with four equivalent Mn(2)F6 octahedra and edges with two equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-60°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(3) atoms. In the second Mn site, Mn(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted MnF6 octahedra that share corners with four equivalent Li(2)F6 octahedra and corners with four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 55-60°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. is represented by the CIF file [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.907
_cell_length_b   5.531
_cell_length_c   6.277
_cell_angle_alpha   116.140
_cell_angle_beta   111.952
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.039
_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  0.687  0.496  0.718  1.0
  F  F1  1  0.683  0.028  0.796  1.0
  F  F2  1  0.187  0.722  0.718  1.0
  F  F3  1  0.183  0.268  0.796  1.0
  F  F4  1  0.317  0.972  0.204  1.0
  F  F5  1  0.313  0.504  0.282  1.0
  F  F6  1  0.817  0.732  0.204  1.0
  F  F7  1  0.813  0.278  0.282  1.0
  Li  Li8  1  0.750  0.680  0.500  1.0
  Li  Li9  1  0.250  0.320  0.500  1.0
  Mn  Mn10  1  0.500  1.000  1.000  1.0
  Mn  Mn11  1  0.000  0.500  1.000  1.0
[/CIF]
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