The material described by Li2Mn2F7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), one F(5), and one F(8) atom to form distorted LiF4 tetrahedra that share corners with two equivalent Mn(3)F6 octahedra and corners with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-69°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(10), one F(2), one F(4), and one F(9) atom. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one F(10), one F(13), and one F(6) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one F(5), one F(8), and two equivalent F(12) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(11), one F(2), one F(3), one F(5), and one F(7) atom to form MnF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with two equivalent Mn(3)F6 octahedra, and corners with three equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-49°. In the second Mn site, Mn(2) is bonded to one F(10), one F(2), one F(4), one F(7), and two equivalent F(6) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the third Mn site, Mn(3) is bonded to one F(11), one F(12), one F(14), one F(3), one F(8), and one F(9) atom to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(4)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the fourth Mn site, Mn(4) is bonded to one F(10), one F(14), one F(4), one F(9), and two equivalent F(13) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one Mn(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent Mn(2) atoms. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Mn(3) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Mn(3), and one Mn(4) atom. In the tenth F site, F(10) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Mn(2), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a 2-coordinate geometry to one Mn(1) and one Mn(3) atom. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to two equivalent Li(4) and one Mn(3) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent Mn(4) atoms. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one Mn(3) and one Mn(4) atom. is represented by the CIF file [CIF]
data_Li2Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.222
_cell_length_b   7.789
_cell_length_c   13.150
_cell_angle_alpha   82.179
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.920
_cell_formula_units_Z   4
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  0.274  0.854  0.569  1.0
  Li  Li1  1  0.764  0.773  0.904  1.0
  Li  Li2  1  0.259  0.721  0.110  1.0
  Li  Li3  1  0.780  0.603  0.424  1.0
  Li  Li4  1  0.280  0.397  0.576  1.0
  Li  Li5  1  0.759  0.279  0.890  1.0
  Li  Li6  1  0.264  0.227  0.096  1.0
  Li  Li7  1  0.774  0.146  0.431  1.0
  Mn  Mn8  1  0.261  0.921  0.321  1.0
  Mn  Mn9  1  0.765  0.974  0.112  1.0
  Mn  Mn10  1  0.758  0.582  0.680  1.0
  Mn  Mn11  1  0.262  0.529  0.887  1.0
  Mn  Mn12  1  0.762  0.471  0.113  1.0
  Mn  Mn13  1  0.258  0.418  0.320  1.0
  Mn  Mn14  1  0.265  0.026  0.888  1.0
  Mn  Mn15  1  0.761  0.079  0.679  1.0
  F  F16  1  0.548  0.955  0.401  1.0
  F  F17  1  0.422  0.021  0.191  1.0
  F  F18  1  0.600  0.831  0.657  1.0
  F  F19  1  0.412  0.780  0.876  1.0
  F  F20  1  0.080  0.823  0.437  1.0
  F  F21  1  0.091  0.917  0.026  1.0
  F  F22  1  0.979  0.868  0.238  1.0
  F  F23  1  0.069  0.649  0.621  1.0
  F  F24  1  0.910  0.614  0.820  1.0
  F  F25  1  0.619  0.731  0.081  1.0
  F  F26  1  0.408  0.668  0.296  1.0
  F  F27  1  0.580  0.556  0.549  1.0
  F  F28  1  0.588  0.433  0.971  1.0
  F  F29  1  0.466  0.493  0.753  1.0
  F  F30  1  0.966  0.507  0.247  1.0
  F  F31  1  0.088  0.567  0.029  1.0
  F  F32  1  0.080  0.444  0.451  1.0
  F  F33  1  0.908  0.332  0.704  1.0
  F  F34  1  0.119  0.269  0.919  1.0
  F  F35  1  0.410  0.386  0.180  1.0
  F  F36  1  0.569  0.351  0.379  1.0
  F  F37  1  0.479  0.132  0.762  1.0
  F  F38  1  0.591  0.083  0.974  1.0
  F  F39  1  0.580  0.177  0.563  1.0
  F  F40  1  0.912  0.220  0.124  1.0
  F  F41  1  0.100  0.169  0.343  1.0
  F  F42  1  0.922  0.979  0.809  1.0
  F  F43  1  0.048  0.045  0.599  1.0
[/CIF]
.
The material described by Li2Mn2F7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(3), one F(5), and one F(8) atom to form distorted LiF4 tetrahedra that share corners with two equivalent Mn(3)F6 octahedra and corners with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-69°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(10), one F(2), one F(4), and one F(9) atom. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one F(10), one F(13), and one F(6) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one F(5), one F(8), and two equivalent F(12) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(11), one F(2), one F(3), one F(5), and one F(7) atom to form MnF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with two equivalent Mn(3)F6 octahedra, and corners with three equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-49°. In the second Mn site, Mn(2) is bonded to one F(10), one F(2), one F(4), one F(7), and two equivalent F(6) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 39-47°. In the third Mn site, Mn(3) is bonded to one F(11), one F(12), one F(14), one F(3), one F(8), and one F(9) atom to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, corners with two equivalent Mn(4)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the fourth Mn site, Mn(4) is bonded to one F(10), one F(14), one F(4), one F(9), and two equivalent F(13) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one Mn(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent Mn(2) atoms. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one Mn(2) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Mn(3) atom. In the ninth F site, F(9) is bonded in a trigonal planar geometry to one Li(2), one Mn(3), and one Mn(4) atom. In the tenth F site, F(10) is bonded in a distorted tetrahedral geometry to one Li(2), one Li(3), one Mn(2), and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a 2-coordinate geometry to one Mn(1) and one Mn(3) atom. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to two equivalent Li(4) and one Mn(3) atom. In the thirteenth F site, F(13) is bonded in a distorted trigonal planar geometry to one Li(3) and two equivalent Mn(4) atoms. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one Mn(3) and one Mn(4) atom. is represented by the CIF file [CIF]
data_Li2Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.222
_cell_length_b   7.789
_cell_length_c   13.150
_cell_angle_alpha   82.179
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   529.920
_cell_formula_units_Z   4
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  0.274  0.854  0.569  1.0
  Li  Li1  1  0.764  0.773  0.904  1.0
  Li  Li2  1  0.259  0.721  0.110  1.0
  Li  Li3  1  0.780  0.603  0.424  1.0
  Li  Li4  1  0.280  0.397  0.576  1.0
  Li  Li5  1  0.759  0.279  0.890  1.0
  Li  Li6  1  0.264  0.227  0.096  1.0
  Li  Li7  1  0.774  0.146  0.431  1.0
  Mn  Mn8  1  0.261  0.921  0.321  1.0
  Mn  Mn9  1  0.765  0.974  0.112  1.0
  Mn  Mn10  1  0.758  0.582  0.680  1.0
  Mn  Mn11  1  0.262  0.529  0.887  1.0
  Mn  Mn12  1  0.762  0.471  0.113  1.0
  Mn  Mn13  1  0.258  0.418  0.320  1.0
  Mn  Mn14  1  0.265  0.026  0.888  1.0
  Mn  Mn15  1  0.761  0.079  0.679  1.0
  F  F16  1  0.548  0.955  0.401  1.0
  F  F17  1  0.422  0.021  0.191  1.0
  F  F18  1  0.600  0.831  0.657  1.0
  F  F19  1  0.412  0.780  0.876  1.0
  F  F20  1  0.080  0.823  0.437  1.0
  F  F21  1  0.091  0.917  0.026  1.0
  F  F22  1  0.979  0.868  0.238  1.0
  F  F23  1  0.069  0.649  0.621  1.0
  F  F24  1  0.910  0.614  0.820  1.0
  F  F25  1  0.619  0.731  0.081  1.0
  F  F26  1  0.408  0.668  0.296  1.0
  F  F27  1  0.580  0.556  0.549  1.0
  F  F28  1  0.588  0.433  0.971  1.0
  F  F29  1  0.466  0.493  0.753  1.0
  F  F30  1  0.966  0.507  0.247  1.0
  F  F31  1  0.088  0.567  0.029  1.0
  F  F32  1  0.080  0.444  0.451  1.0
  F  F33  1  0.908  0.332  0.704  1.0
  F  F34  1  0.119  0.269  0.919  1.0
  F  F35  1  0.410  0.386  0.180  1.0
  F  F36  1  0.569  0.351  0.379  1.0
  F  F37  1  0.479  0.132  0.762  1.0
  F  F38  1  0.591  0.083  0.974  1.0
  F  F39  1  0.580  0.177  0.563  1.0
  F  F40  1  0.912  0.220  0.124  1.0
  F  F41  1  0.100  0.169  0.343  1.0
  F  F42  1  0.922  0.979  0.809  1.0
  F  F43  1  0.048  0.045  0.599  1.0
[/CIF]
.