The material structure described by LiMn2F7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Mn(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with five equivalent Mn(1)F6 octahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.685
_cell_length_b   8.685
_cell_length_c   5.471
_cell_angle_alpha   90.260
_cell_angle_beta   90.260
_cell_angle_gamma   32.959
_symmetry_Int_Tables_number   1
_cell_volume   224.471
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.151  0.639  0.796  1.0
  Mn  Mn3  1  0.639  0.151  0.296  1.0
  Mn  Mn4  1  0.361  0.849  0.704  1.0
  Mn  Mn5  1  0.849  0.361  0.204  1.0
  F  F6  1  0.343  0.511  0.082  1.0
  F  F7  1  0.511  0.343  0.582  1.0
  F  F8  1  0.776  0.943  0.008  1.0
  F  F9  1  0.943  0.776  0.508  1.0
  F  F10  1  0.390  0.197  0.312  1.0
  F  F11  1  0.197  0.390  0.812  1.0
  F  F12  1  0.803  0.610  0.188  1.0
  F  F13  1  0.610  0.803  0.688  1.0
  F  F14  1  0.057  0.224  0.492  1.0
  F  F15  1  0.224  0.057  0.992  1.0
  F  F16  1  0.489  0.657  0.418  1.0
  F  F17  1  0.657  0.489  0.918  1.0
  F  F18  1  0.109  0.891  0.750  1.0
  F  F19  1  0.891  0.109  0.250  1.0
[/CIF]
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The material structure described by LiMn2F7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Mn(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with five equivalent Mn(1)F6 octahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.685
_cell_length_b   8.685
_cell_length_c   5.471
_cell_angle_alpha   90.260
_cell_angle_beta   90.260
_cell_angle_gamma   32.959
_symmetry_Int_Tables_number   1
_cell_volume   224.471
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.151  0.639  0.796  1.0
  Mn  Mn3  1  0.639  0.151  0.296  1.0
  Mn  Mn4  1  0.361  0.849  0.704  1.0
  Mn  Mn5  1  0.849  0.361  0.204  1.0
  F  F6  1  0.343  0.511  0.082  1.0
  F  F7  1  0.511  0.343  0.582  1.0
  F  F8  1  0.776  0.943  0.008  1.0
  F  F9  1  0.943  0.776  0.508  1.0
  F  F10  1  0.390  0.197  0.312  1.0
  F  F11  1  0.197  0.390  0.812  1.0
  F  F12  1  0.803  0.610  0.188  1.0
  F  F13  1  0.610  0.803  0.688  1.0
  F  F14  1  0.057  0.224  0.492  1.0
  F  F15  1  0.224  0.057  0.992  1.0
  F  F16  1  0.489  0.657  0.418  1.0
  F  F17  1  0.657  0.489  0.918  1.0
  F  F18  1  0.109  0.891  0.750  1.0
  F  F19  1  0.891  0.109  0.250  1.0
[/CIF]
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