The crystal structure described by Li2MnF4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form LiF6 octahedra that share corners with three equivalent Mn(2)F6 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and  an edgeedge with one Mn(2)F6 pentagonal pyramid. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with two equivalent Mn(2)F6 pentagonal pyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent F(3) and four equivalent F(1) atoms. In the second Mn site, Mn(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted MnF6 pentagonal pyramids that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and one Mn(2) atom to form a mixture of edge and corner-sharing FLi3Mn2 trigonal bipyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Mn(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.071
_cell_length_b   5.810
_cell_length_c   10.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   309.086
_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  0.487  0.500  0.227  1.0
  Li  Li1  1  0.000  0.250  0.250  1.0
  Li  Li2  1  0.000  0.750  0.250  1.0
  Li  Li3  1  0.513  0.000  0.273  1.0
  Li  Li4  1  0.513  0.000  0.727  1.0
  Li  Li5  1  0.000  0.250  0.750  1.0
  Li  Li6  1  0.000  0.750  0.750  1.0
  Li  Li7  1  0.487  0.500  0.773  1.0
  Mn  Mn8  1  0.468  0.000  0.000  1.0
  Mn  Mn9  1  0.861  0.500  0.000  1.0
  Mn  Mn10  1  0.139  0.000  0.500  1.0
  Mn  Mn11  1  0.532  0.500  0.500  1.0
  F  F12  1  0.667  0.749  0.128  1.0
  F  F13  1  0.667  0.251  0.128  1.0
  F  F14  1  0.146  0.500  0.144  1.0
  F  F15  1  0.200  0.000  0.151  1.0
  F  F16  1  0.800  0.500  0.349  1.0
  F  F17  1  0.854  0.000  0.356  1.0
  F  F18  1  0.333  0.249  0.372  1.0
  F  F19  1  0.333  0.751  0.372  1.0
  F  F20  1  0.333  0.249  0.628  1.0
  F  F21  1  0.333  0.751  0.628  1.0
  F  F22  1  0.854  0.000  0.644  1.0
  F  F23  1  0.800  0.500  0.651  1.0
  F  F24  1  0.200  0.000  0.849  1.0
  F  F25  1  0.146  0.500  0.856  1.0
  F  F26  1  0.667  0.251  0.872  1.0
  F  F27  1  0.667  0.749  0.872  1.0
[/CIF]
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The crystal structure described by Li2MnF4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form LiF6 octahedra that share corners with three equivalent Mn(2)F6 pentagonal pyramids, edges with two equivalent Li(1)F6 octahedra, edges with four equivalent Li(2)F6 octahedra, and  an edgeedge with one Mn(2)F6 pentagonal pyramid. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with two equivalent Mn(2)F6 pentagonal pyramids. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent F(3) and four equivalent F(1) atoms. In the second Mn site, Mn(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted MnF6 pentagonal pyramids that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and one Mn(2) atom to form a mixture of edge and corner-sharing FLi3Mn2 trigonal bipyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Mn(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.071
_cell_length_b   5.810
_cell_length_c   10.490
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   309.086
_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  0.487  0.500  0.227  1.0
  Li  Li1  1  0.000  0.250  0.250  1.0
  Li  Li2  1  0.000  0.750  0.250  1.0
  Li  Li3  1  0.513  0.000  0.273  1.0
  Li  Li4  1  0.513  0.000  0.727  1.0
  Li  Li5  1  0.000  0.250  0.750  1.0
  Li  Li6  1  0.000  0.750  0.750  1.0
  Li  Li7  1  0.487  0.500  0.773  1.0
  Mn  Mn8  1  0.468  0.000  0.000  1.0
  Mn  Mn9  1  0.861  0.500  0.000  1.0
  Mn  Mn10  1  0.139  0.000  0.500  1.0
  Mn  Mn11  1  0.532  0.500  0.500  1.0
  F  F12  1  0.667  0.749  0.128  1.0
  F  F13  1  0.667  0.251  0.128  1.0
  F  F14  1  0.146  0.500  0.144  1.0
  F  F15  1  0.200  0.000  0.151  1.0
  F  F16  1  0.800  0.500  0.349  1.0
  F  F17  1  0.854  0.000  0.356  1.0
  F  F18  1  0.333  0.249  0.372  1.0
  F  F19  1  0.333  0.751  0.372  1.0
  F  F20  1  0.333  0.249  0.628  1.0
  F  F21  1  0.333  0.751  0.628  1.0
  F  F22  1  0.854  0.000  0.644  1.0
  F  F23  1  0.800  0.500  0.651  1.0
  F  F24  1  0.200  0.000  0.849  1.0
  F  F25  1  0.146  0.500  0.856  1.0
  F  F26  1  0.667  0.251  0.872  1.0
  F  F27  1  0.667  0.749  0.872  1.0
[/CIF]
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