The material structure described by Li2MnF4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), one F(5), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-66°. In the second Li site, Li(2) is bonded to one F(2), one F(7), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and  an edgeedge with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-67°. In the third Li site, Li(3) is bonded to one F(4), one F(5), and two equivalent F(8) atoms to form LiF4 tetrahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, corners with two equivalent Li(3)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-67°. In the fourth Li site, Li(4) is bonded to one F(2), one F(7), and two equivalent F(6) atoms to form LiF4 tetrahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, corners with two equivalent Li(4)F4 tetrahedra, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-66°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(6), one F(8), two equivalent F(2), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(3)F4 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, and edges with two equivalent Mn(1)F6 octahedra. In the second Mn site, Mn(2) is bonded to one F(1), one F(3), two equivalent F(4), and two equivalent F(7) atoms to form MnF6 octahedra that share corners with two equivalent Li(3)F4 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with two equivalent Mn(2)F6 octahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded to one Li(2), one Li(4), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Mn(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), and two equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the fifth F site, F(5) is bonded to one Li(1), one Li(3), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Li(4) and one Mn(1) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(4), and two equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the eighth F site, F(8) is bonded in a trigonal planar geometry to two equivalent Li(3) and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.240
_cell_length_b   5.221
_cell_length_c   9.802
_cell_angle_alpha   82.832
_cell_angle_beta   89.828
_cell_angle_gamma   89.878
_symmetry_Int_Tables_number   1
_cell_volume   164.518
_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  0.040  0.262  0.074  1.0
  Li  Li1  1  0.039  0.231  0.423  1.0
  Li  Li2  1  0.962  0.731  0.922  1.0
  Li  Li3  1  0.961  0.758  0.572  1.0
  Mn  Mn4  1  0.472  0.245  0.748  1.0
  Mn  Mn5  1  0.528  0.747  0.248  1.0
  F  F6  1  0.540  0.107  0.137  1.0
  F  F7  1  0.972  0.115  0.621  1.0
  F  F8  1  0.539  0.402  0.376  1.0
  F  F9  1  0.030  0.617  0.122  1.0
  F  F10  1  0.972  0.376  0.876  1.0
  F  F11  1  0.461  0.606  0.636  1.0
  F  F12  1  0.026  0.877  0.376  1.0
  F  F13  1  0.462  0.901  0.876  1.0
[/CIF]
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The material structure described by Li2MnF4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), one F(5), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-66°. In the second Li site, Li(2) is bonded to one F(2), one F(7), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with four equivalent Mn(2)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and  an edgeedge with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-67°. In the third Li site, Li(3) is bonded to one F(4), one F(5), and two equivalent F(8) atoms to form LiF4 tetrahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, corners with two equivalent Li(3)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-67°. In the fourth Li site, Li(4) is bonded to one F(2), one F(7), and two equivalent F(6) atoms to form LiF4 tetrahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, corners with two equivalent Li(4)F4 tetrahedra, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-66°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(6), one F(8), two equivalent F(2), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(3)F4 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, and edges with two equivalent Mn(1)F6 octahedra. In the second Mn site, Mn(2) is bonded to one F(1), one F(3), two equivalent F(4), and two equivalent F(7) atoms to form MnF6 octahedra that share corners with two equivalent Li(3)F4 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with two equivalent Mn(2)F6 octahedra. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded to one Li(2), one Li(4), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Mn(2) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), and two equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the fifth F site, F(5) is bonded to one Li(1), one Li(3), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the sixth F site, F(6) is bonded in a trigonal planar geometry to two equivalent Li(4) and one Mn(1) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(4), and two equivalent Mn(2) atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the eighth F site, F(8) is bonded in a trigonal planar geometry to two equivalent Li(3) and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.240
_cell_length_b   5.221
_cell_length_c   9.802
_cell_angle_alpha   82.832
_cell_angle_beta   89.828
_cell_angle_gamma   89.878
_symmetry_Int_Tables_number   1
_cell_volume   164.518
_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  0.040  0.262  0.074  1.0
  Li  Li1  1  0.039  0.231  0.423  1.0
  Li  Li2  1  0.962  0.731  0.922  1.0
  Li  Li3  1  0.961  0.758  0.572  1.0
  Mn  Mn4  1  0.472  0.245  0.748  1.0
  Mn  Mn5  1  0.528  0.747  0.248  1.0
  F  F6  1  0.540  0.107  0.137  1.0
  F  F7  1  0.972  0.115  0.621  1.0
  F  F8  1  0.539  0.402  0.376  1.0
  F  F9  1  0.030  0.617  0.122  1.0
  F  F10  1  0.972  0.376  0.876  1.0
  F  F11  1  0.461  0.606  0.636  1.0
  F  F12  1  0.026  0.877  0.376  1.0
  F  F13  1  0.462  0.901  0.876  1.0
[/CIF]
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