The material structure described by Li2Mn3F8 crystallizes in the monoclinic P2_1/c 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(3), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(2)F6 octahedra, and corners with three equivalent Mn(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. In the second Li site, Li(2) is bonded to one F(4), one F(5), one F(7), and one F(8) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Mn(2)F6 octahedra,  a cornercorner with one Mn(3)F6 octahedra, corners with three equivalent Mn(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, and  an edgeedge with one Mn(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(2), one F(4), one F(5), one F(8), and two equivalent F(3) atoms to form MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Mn(3)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the second Mn site, Mn(2) is bonded to one F(1), one F(2), one F(5), one F(6), one F(7), and one F(8) atom to form MnF6 octahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(3)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 trigonal pyramid,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(3)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-61°. In the third Mn site, Mn(3) is bonded to one F(1), one F(4), one F(7), one F(8), and two equivalent F(6) atoms to form MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Mn(1)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 trigonal pyramid,  an edgeedge with one Mn(3)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-52°. There are eight inequivalent F sites. In the first F site, F(8) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the second F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Mn(2), and one Mn(3) atom. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the fifth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(3) atom. In the sixth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the seventh F site, F(6) is bonded to one Li(1), one Mn(2), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. In the eighth F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.369
_cell_length_b   6.095
_cell_length_c   10.940
_cell_angle_alpha   86.340
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.986
_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  0.052  0.876  0.792  1.0
  Li  Li1  1  0.448  0.876  0.292  1.0
  Li  Li2  1  0.646  0.643  0.878  1.0
  Li  Li3  1  0.854  0.643  0.378  1.0
  Li  Li4  1  0.146  0.357  0.622  1.0
  Li  Li5  1  0.354  0.357  0.122  1.0
  Li  Li6  1  0.552  0.124  0.708  1.0
  Li  Li7  1  0.948  0.124  0.208  1.0
  Mn  Mn8  1  0.364  0.886  0.965  1.0
  Mn  Mn9  1  0.136  0.886  0.465  1.0
  Mn  Mn10  1  0.357  0.642  0.715  1.0
  Mn  Mn11  1  0.628  0.645  0.555  1.0
  Mn  Mn12  1  0.143  0.642  0.215  1.0
  Mn  Mn13  1  0.872  0.645  0.055  1.0
  Mn  Mn14  1  0.128  0.355  0.945  1.0
  Mn  Mn15  1  0.857  0.358  0.785  1.0
  Mn  Mn16  1  0.372  0.355  0.445  1.0
  Mn  Mn17  1  0.643  0.358  0.285  1.0
  Mn  Mn18  1  0.864  0.114  0.535  1.0
  Mn  Mn19  1  0.636  0.114  0.035  1.0
  F  F20  1  0.495  0.863  0.631  1.0
  F  F21  1  0.238  0.860  0.810  1.0
  F  F22  1  0.011  0.897  0.620  1.0
  F  F23  1  0.738  0.850  0.967  1.0
  F  F24  1  0.005  0.863  0.131  1.0
  F  F25  1  0.262  0.860  0.310  1.0
  F  F26  1  0.489  0.897  0.120  1.0
  F  F27  1  0.762  0.850  0.467  1.0
  F  F28  1  0.468  0.639  0.875  1.0
  F  F29  1  0.983  0.604  0.881  1.0
  F  F30  1  0.722  0.604  0.724  1.0
  F  F31  1  0.032  0.639  0.375  1.0
  F  F32  1  0.517  0.604  0.381  1.0
  F  F33  1  0.251  0.605  0.546  1.0
  F  F34  1  0.778  0.604  0.224  1.0
  F  F35  1  0.249  0.605  0.046  1.0
  F  F36  1  0.751  0.395  0.954  1.0
  F  F37  1  0.222  0.396  0.776  1.0
  F  F38  1  0.749  0.395  0.454  1.0
  F  F39  1  0.483  0.396  0.619  1.0
  F  F40  1  0.968  0.361  0.625  1.0
  F  F41  1  0.278  0.396  0.276  1.0
  F  F42  1  0.017  0.396  0.119  1.0
  F  F43  1  0.532  0.361  0.125  1.0
  F  F44  1  0.238  0.150  0.533  1.0
  F  F45  1  0.511  0.103  0.880  1.0
  F  F46  1  0.738  0.140  0.690  1.0
  F  F47  1  0.995  0.137  0.869  1.0
  F  F48  1  0.262  0.150  0.033  1.0
  F  F49  1  0.989  0.103  0.380  1.0
  F  F50  1  0.762  0.140  0.190  1.0
  F  F51  1  0.505  0.137  0.369  1.0
[/CIF]
.
The material structure described by Li2Mn3F8 crystallizes in the monoclinic P2_1/c 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(3), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(2)F6 octahedra, and corners with three equivalent Mn(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. In the second Li site, Li(2) is bonded to one F(4), one F(5), one F(7), and one F(8) atom to form LiF4 trigonal pyramids that share  a cornercorner with one Mn(2)F6 octahedra,  a cornercorner with one Mn(3)F6 octahedra, corners with three equivalent Mn(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, and  an edgeedge with one Mn(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(2), one F(4), one F(5), one F(8), and two equivalent F(3) atoms to form MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Mn(3)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one Mn(1)F6 octahedra, and  an edgeedge with one Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. In the second Mn site, Mn(2) is bonded to one F(1), one F(2), one F(5), one F(6), one F(7), and one F(8) atom to form MnF6 octahedra that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(3)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 trigonal pyramid,  an edgeedge with one Mn(1)F6 octahedra, edges with two equivalent Mn(3)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-61°. In the third Mn site, Mn(3) is bonded to one F(1), one F(4), one F(7), one F(8), and two equivalent F(6) atoms to form MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with two equivalent Mn(1)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 trigonal pyramid,  an edgeedge with one Mn(3)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 51-52°. There are eight inequivalent F sites. In the first F site, F(8) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the second F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Mn(2), and one Mn(3) atom. In the third F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the fifth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(3) atom. In the sixth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Mn(2) atom. In the seventh F site, F(6) is bonded to one Li(1), one Mn(2), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. In the eighth F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.369
_cell_length_b   6.095
_cell_length_c   10.940
_cell_angle_alpha   86.340
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.986
_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  0.052  0.876  0.792  1.0
  Li  Li1  1  0.448  0.876  0.292  1.0
  Li  Li2  1  0.646  0.643  0.878  1.0
  Li  Li3  1  0.854  0.643  0.378  1.0
  Li  Li4  1  0.146  0.357  0.622  1.0
  Li  Li5  1  0.354  0.357  0.122  1.0
  Li  Li6  1  0.552  0.124  0.708  1.0
  Li  Li7  1  0.948  0.124  0.208  1.0
  Mn  Mn8  1  0.364  0.886  0.965  1.0
  Mn  Mn9  1  0.136  0.886  0.465  1.0
  Mn  Mn10  1  0.357  0.642  0.715  1.0
  Mn  Mn11  1  0.628  0.645  0.555  1.0
  Mn  Mn12  1  0.143  0.642  0.215  1.0
  Mn  Mn13  1  0.872  0.645  0.055  1.0
  Mn  Mn14  1  0.128  0.355  0.945  1.0
  Mn  Mn15  1  0.857  0.358  0.785  1.0
  Mn  Mn16  1  0.372  0.355  0.445  1.0
  Mn  Mn17  1  0.643  0.358  0.285  1.0
  Mn  Mn18  1  0.864  0.114  0.535  1.0
  Mn  Mn19  1  0.636  0.114  0.035  1.0
  F  F20  1  0.495  0.863  0.631  1.0
  F  F21  1  0.238  0.860  0.810  1.0
  F  F22  1  0.011  0.897  0.620  1.0
  F  F23  1  0.738  0.850  0.967  1.0
  F  F24  1  0.005  0.863  0.131  1.0
  F  F25  1  0.262  0.860  0.310  1.0
  F  F26  1  0.489  0.897  0.120  1.0
  F  F27  1  0.762  0.850  0.467  1.0
  F  F28  1  0.468  0.639  0.875  1.0
  F  F29  1  0.983  0.604  0.881  1.0
  F  F30  1  0.722  0.604  0.724  1.0
  F  F31  1  0.032  0.639  0.375  1.0
  F  F32  1  0.517  0.604  0.381  1.0
  F  F33  1  0.251  0.605  0.546  1.0
  F  F34  1  0.778  0.604  0.224  1.0
  F  F35  1  0.249  0.605  0.046  1.0
  F  F36  1  0.751  0.395  0.954  1.0
  F  F37  1  0.222  0.396  0.776  1.0
  F  F38  1  0.749  0.395  0.454  1.0
  F  F39  1  0.483  0.396  0.619  1.0
  F  F40  1  0.968  0.361  0.625  1.0
  F  F41  1  0.278  0.396  0.276  1.0
  F  F42  1  0.017  0.396  0.119  1.0
  F  F43  1  0.532  0.361  0.125  1.0
  F  F44  1  0.238  0.150  0.533  1.0
  F  F45  1  0.511  0.103  0.880  1.0
  F  F46  1  0.738  0.140  0.690  1.0
  F  F47  1  0.995  0.137  0.869  1.0
  F  F48  1  0.262  0.150  0.033  1.0
  F  F49  1  0.989  0.103  0.380  1.0
  F  F50  1  0.762  0.140  0.190  1.0
  F  F51  1  0.505  0.137  0.369  1.0
[/CIF]
.