The material described by Li3Mn2F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one F(1), one F(2), one F(4), and one F(7) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(2)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one F(3), one F(5), one F(6), and one F(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form distorted MnF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with three equivalent Mn(2)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the second Mn site, Mn(2) is bonded to one F(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form distorted MnF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with three equivalent Mn(1)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. There are seven inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi2Mn2 tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Mn(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the fifth F site, F(5) is bonded to one Li(2), one Li(3), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi2Mn2 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(2), one Li(3), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the seventh F site, F(7) is bonded to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom to form corner-sharing FLi2Mn2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   10.395
_cell_angle_alpha   80.928
_cell_angle_beta   80.928
_cell_angle_gamma   50.846
_symmetry_Int_Tables_number   1
_cell_volume   288.250
_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  0.294  0.825  0.873  1.0
  Li  Li1  1  0.825  0.294  0.373  1.0
  Li  Li2  1  0.506  0.999  0.504  1.0
  Li  Li3  1  0.999  0.506  0.004  1.0
  Li  Li4  1  0.177  0.708  0.625  1.0
  Li  Li5  1  0.708  0.177  0.125  1.0
  Mn  Mn6  1  0.904  0.421  0.659  1.0
  Mn  Mn7  1  0.421  0.904  0.159  1.0
  Mn  Mn8  1  0.579  0.097  0.842  1.0
  Mn  Mn9  1  0.097  0.579  0.342  1.0
  F  F10  1  0.586  0.738  0.969  1.0
  F  F11  1  0.165  0.232  0.821  1.0
  F  F12  1  0.173  0.014  0.598  1.0
  F  F13  1  0.738  0.586  0.469  1.0
  F  F14  1  0.232  0.165  0.321  1.0
  F  F15  1  0.014  0.173  0.098  1.0
  F  F16  1  0.987  0.828  0.903  1.0
  F  F17  1  0.764  0.839  0.677  1.0
  F  F18  1  0.268  0.413  0.532  1.0
  F  F19  1  0.828  0.987  0.403  1.0
  F  F20  1  0.525  0.476  0.751  1.0
  F  F21  1  0.839  0.764  0.177  1.0
  F  F22  1  0.413  0.268  0.032  1.0
  F  F23  1  0.476  0.525  0.251  1.0
[/CIF]
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The material described by Li3Mn2F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one F(1), one F(2), one F(4), and one F(7) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(2)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one F(3), one F(5), one F(6), and one F(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form distorted MnF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with three equivalent Mn(2)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the second Mn site, Mn(2) is bonded to one F(1), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form distorted MnF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with three equivalent Mn(1)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. There are seven inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi2Mn2 tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Mn(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the fifth F site, F(5) is bonded to one Li(2), one Li(3), one Mn(1), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi2Mn2 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(2), one Li(3), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the seventh F site, F(7) is bonded to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom to form corner-sharing FLi2Mn2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   10.395
_cell_angle_alpha   80.928
_cell_angle_beta   80.928
_cell_angle_gamma   50.846
_symmetry_Int_Tables_number   1
_cell_volume   288.250
_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  0.294  0.825  0.873  1.0
  Li  Li1  1  0.825  0.294  0.373  1.0
  Li  Li2  1  0.506  0.999  0.504  1.0
  Li  Li3  1  0.999  0.506  0.004  1.0
  Li  Li4  1  0.177  0.708  0.625  1.0
  Li  Li5  1  0.708  0.177  0.125  1.0
  Mn  Mn6  1  0.904  0.421  0.659  1.0
  Mn  Mn7  1  0.421  0.904  0.159  1.0
  Mn  Mn8  1  0.579  0.097  0.842  1.0
  Mn  Mn9  1  0.097  0.579  0.342  1.0
  F  F10  1  0.586  0.738  0.969  1.0
  F  F11  1  0.165  0.232  0.821  1.0
  F  F12  1  0.173  0.014  0.598  1.0
  F  F13  1  0.738  0.586  0.469  1.0
  F  F14  1  0.232  0.165  0.321  1.0
  F  F15  1  0.014  0.173  0.098  1.0
  F  F16  1  0.987  0.828  0.903  1.0
  F  F17  1  0.764  0.839  0.677  1.0
  F  F18  1  0.268  0.413  0.532  1.0
  F  F19  1  0.828  0.987  0.403  1.0
  F  F20  1  0.525  0.476  0.751  1.0
  F  F21  1  0.839  0.764  0.177  1.0
  F  F22  1  0.413  0.268  0.032  1.0
  F  F23  1  0.476  0.525  0.251  1.0
[/CIF]
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