The structure described by Li2MnF4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with six equivalent Mn(1)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-65°. In the second Li site, Li(2) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with six equivalent Mn(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-67°. Mn(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, corners with six equivalent Li(2)F4 tetrahedra, and edges with two equivalent Mn(1)F6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 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 trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the third F site, F(3) is bonded to two equivalent Li(2) and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the fourth F site, F(4) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.239
_cell_length_b   5.236
_cell_length_c   5.274
_cell_angle_alpha   112.638
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   82.552
_cell_formula_units_Z   1
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  0.500  0.234  0.261  1.0
  F  F1  1  0.000  0.744  0.246  1.0
  F  F2  1  0.500  0.766  0.739  1.0
  F  F3  1  0.000  0.256  0.754  1.0
  Li  Li4  1  1.000  0.341  0.152  1.0
  Li  Li5  1  1.000  0.659  0.848  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
[/CIF]
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The structure described by Li2MnF4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with six equivalent Mn(1)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-65°. In the second Li site, Li(2) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with six equivalent Mn(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-67°. Mn(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, corners with six equivalent Li(2)F4 tetrahedra, and edges with two equivalent Mn(1)F6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 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 trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the third F site, F(3) is bonded to two equivalent Li(2) and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the fourth F site, F(4) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.239
_cell_length_b   5.236
_cell_length_c   5.274
_cell_angle_alpha   112.638
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   82.552
_cell_formula_units_Z   1
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  0.500  0.234  0.261  1.0
  F  F1  1  0.000  0.744  0.246  1.0
  F  F2  1  0.500  0.766  0.739  1.0
  F  F3  1  0.000  0.256  0.754  1.0
  Li  Li4  1  1.000  0.341  0.152  1.0
  Li  Li5  1  1.000  0.659  0.848  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
[/CIF]
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