The material structure described by Li2MnF4 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(2)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Mn(1)F6 octahedra. In the second Li site, Li(2) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with six equivalent Li(2)F4 tetrahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.130
_cell_length_b   6.130
_cell_length_c   8.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   324.090
_cell_formula_units_Z   4
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  0.000  0.216  0.000  1.0
  Li  Li1  1  0.000  0.784  0.500  1.0
  Li  Li2  1  0.248  0.248  0.625  1.0
  Li  Li3  1  0.248  0.752  0.875  1.0
  Li  Li4  1  0.216  0.000  0.250  1.0
  Li  Li5  1  0.784  0.000  0.750  1.0
  Li  Li6  1  0.752  0.248  0.375  1.0
  Li  Li7  1  0.752  0.752  0.125  1.0
  Mn  Mn8  1  0.228  0.500  0.250  1.0
  Mn  Mn9  1  0.500  0.228  0.000  1.0
  Mn  Mn10  1  0.500  0.772  0.500  1.0
  Mn  Mn11  1  0.772  0.500  0.750  1.0
  F  F12  1  0.003  0.243  0.238  1.0
  F  F13  1  0.003  0.757  0.262  1.0
  F  F14  1  0.243  0.003  0.012  1.0
  F  F15  1  0.243  0.997  0.488  1.0
  F  F16  1  0.249  0.520  0.498  1.0
  F  F17  1  0.249  0.480  0.002  1.0
  F  F18  1  0.520  0.249  0.752  1.0
  F  F19  1  0.520  0.751  0.748  1.0
  F  F20  1  0.480  0.249  0.248  1.0
  F  F21  1  0.480  0.751  0.252  1.0
  F  F22  1  0.751  0.520  0.502  1.0
  F  F23  1  0.751  0.480  0.998  1.0
  F  F24  1  0.757  0.997  0.512  1.0
  F  F25  1  0.757  0.003  0.988  1.0
  F  F26  1  0.997  0.243  0.762  1.0
  F  F27  1  0.997  0.757  0.738  1.0
[/CIF]
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The material structure described by Li2MnF4 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(2)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Mn(1)F6 octahedra. In the second Li site, Li(2) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with six equivalent Li(1)F6 octahedra and corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form MnF6 octahedra that share corners with six equivalent Li(2)F4 tetrahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.130
_cell_length_b   6.130
_cell_length_c   8.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   324.090
_cell_formula_units_Z   4
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  0.000  0.216  0.000  1.0
  Li  Li1  1  0.000  0.784  0.500  1.0
  Li  Li2  1  0.248  0.248  0.625  1.0
  Li  Li3  1  0.248  0.752  0.875  1.0
  Li  Li4  1  0.216  0.000  0.250  1.0
  Li  Li5  1  0.784  0.000  0.750  1.0
  Li  Li6  1  0.752  0.248  0.375  1.0
  Li  Li7  1  0.752  0.752  0.125  1.0
  Mn  Mn8  1  0.228  0.500  0.250  1.0
  Mn  Mn9  1  0.500  0.228  0.000  1.0
  Mn  Mn10  1  0.500  0.772  0.500  1.0
  Mn  Mn11  1  0.772  0.500  0.750  1.0
  F  F12  1  0.003  0.243  0.238  1.0
  F  F13  1  0.003  0.757  0.262  1.0
  F  F14  1  0.243  0.003  0.012  1.0
  F  F15  1  0.243  0.997  0.488  1.0
  F  F16  1  0.249  0.520  0.498  1.0
  F  F17  1  0.249  0.480  0.002  1.0
  F  F18  1  0.520  0.249  0.752  1.0
  F  F19  1  0.520  0.751  0.748  1.0
  F  F20  1  0.480  0.249  0.248  1.0
  F  F21  1  0.480  0.751  0.252  1.0
  F  F22  1  0.751  0.520  0.502  1.0
  F  F23  1  0.751  0.480  0.998  1.0
  F  F24  1  0.757  0.997  0.512  1.0
  F  F25  1  0.757  0.003  0.988  1.0
  F  F26  1  0.997  0.243  0.762  1.0
  F  F27  1  0.997  0.757  0.738  1.0
[/CIF]
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