The material described by LiMn2F5 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Mn(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 29-56°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form FLiMn3 trigonal pyramids that share  a cornercorner with one F(3)Li2Mn2 tetrahedra, corners with three equivalent F(1)LiMn3 trigonal pyramids, edges with two equivalent F(3)Li2Mn2 tetrahedra, and edges with two equivalent F(1)LiMn3 trigonal pyramids. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent F(3)Li2Mn2 tetrahedra, corners with two equivalent F(1)LiMn3 trigonal pyramids, and edges with four equivalent F(1)LiMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_LiMn2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.656
_cell_length_b   5.656
_cell_length_c   10.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.278
_symmetry_Int_Tables_number   1
_cell_volume   227.733
_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  0.823  0.177  0.250  1.0
  Li  Li1  1  0.177  0.823  0.750  1.0
  Mn  Mn2  1  0.861  0.139  0.570  1.0
  Mn  Mn3  1  0.861  0.139  0.930  1.0
  Mn  Mn4  1  0.139  0.861  0.070  1.0
  Mn  Mn5  1  0.139  0.861  0.430  1.0
  F  F6  1  0.690  0.310  0.433  1.0
  F  F7  1  0.947  0.053  0.116  1.0
  F  F8  1  0.947  0.053  0.384  1.0
  F  F9  1  0.690  0.310  0.067  1.0
  F  F10  1  0.764  0.236  0.750  1.0
  F  F11  1  0.236  0.764  0.250  1.0
  F  F12  1  0.053  0.947  0.616  1.0
  F  F13  1  0.310  0.690  0.567  1.0
  F  F14  1  0.310  0.690  0.933  1.0
  F  F15  1  0.053  0.947  0.884  1.0
[/CIF]
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The material described by LiMn2F5 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. Mn(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 29-56°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form FLiMn3 trigonal pyramids that share  a cornercorner with one F(3)Li2Mn2 tetrahedra, corners with three equivalent F(1)LiMn3 trigonal pyramids, edges with two equivalent F(3)Li2Mn2 tetrahedra, and edges with two equivalent F(1)LiMn3 trigonal pyramids. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent F(3)Li2Mn2 tetrahedra, corners with two equivalent F(1)LiMn3 trigonal pyramids, and edges with four equivalent F(1)LiMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_LiMn2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.656
_cell_length_b   5.656
_cell_length_c   10.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   137.278
_symmetry_Int_Tables_number   1
_cell_volume   227.733
_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  0.823  0.177  0.250  1.0
  Li  Li1  1  0.177  0.823  0.750  1.0
  Mn  Mn2  1  0.861  0.139  0.570  1.0
  Mn  Mn3  1  0.861  0.139  0.930  1.0
  Mn  Mn4  1  0.139  0.861  0.070  1.0
  Mn  Mn5  1  0.139  0.861  0.430  1.0
  F  F6  1  0.690  0.310  0.433  1.0
  F  F7  1  0.947  0.053  0.116  1.0
  F  F8  1  0.947  0.053  0.384  1.0
  F  F9  1  0.690  0.310  0.067  1.0
  F  F10  1  0.764  0.236  0.750  1.0
  F  F11  1  0.236  0.764  0.250  1.0
  F  F12  1  0.053  0.947  0.616  1.0
  F  F13  1  0.310  0.690  0.567  1.0
  F  F14  1  0.310  0.690  0.933  1.0
  F  F15  1  0.053  0.947  0.884  1.0
[/CIF]
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