The structure described by Li2Mn2F7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  an edgeedge with one Mn(1)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 8-21°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(7) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Mn(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 16-34°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(4), one F(7), and two equivalent F(3) atoms to form MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Li(2)F6 octahedra,  a cornercorner with one Li(1)F5 square pyramid,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 16-22°. In the second Mn site, Mn(2) is bonded to one F(2), one F(3), 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,  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 16-34°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted square co-planar geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one Mn(2) atom. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   6.582
_cell_length_c   8.799
_cell_angle_alpha   108.778
_cell_angle_beta   102.231
_cell_angle_gamma   87.983
_symmetry_Int_Tables_number   1
_cell_volume   298.863
_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  0.895  0.593  0.258  1.0
  Li  Li1  1  0.443  0.765  0.347  1.0
  Li  Li2  1  0.557  0.235  0.653  1.0
  Li  Li3  1  0.105  0.407  0.742  1.0
  Mn  Mn4  1  0.700  0.986  0.165  1.0
  Mn  Mn5  1  0.222  0.226  0.309  1.0
  Mn  Mn6  1  0.778  0.774  0.691  1.0
  Mn  Mn7  1  0.300  0.014  0.835  1.0
  F  F8  1  0.605  0.698  0.150  1.0
  F  F9  1  0.069  0.929  0.266  1.0
  F  F10  1  0.307  0.104  0.087  1.0
  F  F11  1  0.842  0.275  0.206  1.0
  F  F12  1  0.238  0.517  0.301  1.0
  F  F13  1  0.771  0.687  0.461  1.0
  F  F14  1  0.557  0.083  0.378  1.0
  F  F15  1  0.443  0.917  0.623  1.0
  F  F16  1  0.229  0.313  0.539  1.0
  F  F17  1  0.762  0.483  0.699  1.0
  F  F18  1  0.158  0.725  0.794  1.0
  F  F19  1  0.693  0.896  0.913  1.0
  F  F20  1  0.931  0.071  0.734  1.0
  F  F21  1  0.395  0.302  0.850  1.0
[/CIF]
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The structure described by Li2Mn2F7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Mn(2)F6 octahedra,  an edgeedge with one Mn(1)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 8-21°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(5), one F(6), and two equivalent F(7) atoms to form distorted LiF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Mn(1)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and edges with two equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 16-34°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(4), one F(7), and two equivalent F(3) atoms to form MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Li(2)F6 octahedra,  a cornercorner with one Li(1)F5 square pyramid,  an edgeedge with one Li(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 16-22°. In the second Mn site, Mn(2) is bonded to one F(2), one F(3), 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,  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, and  an edgeedge with one Li(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 16-34°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted square co-planar geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one Mn(2) atom. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to two equivalent Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   6.582
_cell_length_c   8.799
_cell_angle_alpha   108.778
_cell_angle_beta   102.231
_cell_angle_gamma   87.983
_symmetry_Int_Tables_number   1
_cell_volume   298.863
_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  0.895  0.593  0.258  1.0
  Li  Li1  1  0.443  0.765  0.347  1.0
  Li  Li2  1  0.557  0.235  0.653  1.0
  Li  Li3  1  0.105  0.407  0.742  1.0
  Mn  Mn4  1  0.700  0.986  0.165  1.0
  Mn  Mn5  1  0.222  0.226  0.309  1.0
  Mn  Mn6  1  0.778  0.774  0.691  1.0
  Mn  Mn7  1  0.300  0.014  0.835  1.0
  F  F8  1  0.605  0.698  0.150  1.0
  F  F9  1  0.069  0.929  0.266  1.0
  F  F10  1  0.307  0.104  0.087  1.0
  F  F11  1  0.842  0.275  0.206  1.0
  F  F12  1  0.238  0.517  0.301  1.0
  F  F13  1  0.771  0.687  0.461  1.0
  F  F14  1  0.557  0.083  0.378  1.0
  F  F15  1  0.443  0.917  0.623  1.0
  F  F16  1  0.229  0.313  0.539  1.0
  F  F17  1  0.762  0.483  0.699  1.0
  F  F18  1  0.158  0.725  0.794  1.0
  F  F19  1  0.693  0.896  0.913  1.0
  F  F20  1  0.931  0.071  0.734  1.0
  F  F21  1  0.395  0.302  0.850  1.0
[/CIF]
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