The compound described by Li2Mn3F8 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(2)F5 trigonal bipyramids, and  an edgeedge with one Mn(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-54°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, corners with two equivalent Mn(2)F5 trigonal bipyramids, and edges with two equivalent Mn(2)F5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form MnF5 trigonal bipyramids that share  a cornercorner with one Mn(1)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra,  an edgeedge with one Mn(1)F6 octahedra,  an edgeedge with one Li(1)F4 tetrahedra, and  an edgeedge with one Mn(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.736
_cell_length_b   5.827
_cell_length_c   9.435
_cell_angle_alpha   59.692
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   414.684
_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  0.303  0.869  0.191  1.0
  Li  Li1  1  0.803  0.131  0.309  1.0
  Li  Li2  1  0.197  0.869  0.691  1.0
  Li  Li3  1  0.697  0.131  0.809  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.354  0.507  0.604  1.0
  Mn  Mn6  1  0.854  0.493  0.896  1.0
  Mn  Mn7  1  0.500  0.500  0.000  1.0
  Mn  Mn8  1  0.146  0.507  0.104  1.0
  Mn  Mn9  1  0.646  0.493  0.396  1.0
  F  F10  1  0.883  0.356  0.734  1.0
  F  F11  1  0.445  0.708  0.364  1.0
  F  F12  1  0.654  0.248  0.962  1.0
  F  F13  1  0.805  0.765  0.389  1.0
  F  F14  1  0.154  0.752  0.538  1.0
  F  F15  1  0.383  0.644  0.766  1.0
  F  F16  1  0.305  0.235  0.111  1.0
  F  F17  1  0.945  0.292  0.136  1.0
  F  F18  1  0.055  0.708  0.864  1.0
  F  F19  1  0.695  0.765  0.889  1.0
  F  F20  1  0.617  0.356  0.234  1.0
  F  F21  1  0.846  0.248  0.462  1.0
  F  F22  1  0.195  0.235  0.611  1.0
  F  F23  1  0.346  0.752  0.038  1.0
  F  F24  1  0.555  0.292  0.636  1.0
  F  F25  1  0.117  0.644  0.266  1.0
[/CIF]
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The compound described by Li2Mn3F8 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(4) atom to form LiF4 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(2)F5 trigonal bipyramids, and  an edgeedge with one Mn(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-54°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, corners with two equivalent Mn(2)F5 trigonal bipyramids, and edges with two equivalent Mn(2)F5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one F(1), one F(3), one F(4), and two equivalent F(2) atoms to form MnF5 trigonal bipyramids that share  a cornercorner with one Mn(1)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra,  an edgeedge with one Mn(1)F6 octahedra,  an edgeedge with one Li(1)F4 tetrahedra, and  an edgeedge with one Mn(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.736
_cell_length_b   5.827
_cell_length_c   9.435
_cell_angle_alpha   59.692
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   414.684
_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  0.303  0.869  0.191  1.0
  Li  Li1  1  0.803  0.131  0.309  1.0
  Li  Li2  1  0.197  0.869  0.691  1.0
  Li  Li3  1  0.697  0.131  0.809  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.354  0.507  0.604  1.0
  Mn  Mn6  1  0.854  0.493  0.896  1.0
  Mn  Mn7  1  0.500  0.500  0.000  1.0
  Mn  Mn8  1  0.146  0.507  0.104  1.0
  Mn  Mn9  1  0.646  0.493  0.396  1.0
  F  F10  1  0.883  0.356  0.734  1.0
  F  F11  1  0.445  0.708  0.364  1.0
  F  F12  1  0.654  0.248  0.962  1.0
  F  F13  1  0.805  0.765  0.389  1.0
  F  F14  1  0.154  0.752  0.538  1.0
  F  F15  1  0.383  0.644  0.766  1.0
  F  F16  1  0.305  0.235  0.111  1.0
  F  F17  1  0.945  0.292  0.136  1.0
  F  F18  1  0.055  0.708  0.864  1.0
  F  F19  1  0.695  0.765  0.889  1.0
  F  F20  1  0.617  0.356  0.234  1.0
  F  F21  1  0.846  0.248  0.462  1.0
  F  F22  1  0.195  0.235  0.611  1.0
  F  F23  1  0.346  0.752  0.038  1.0
  F  F24  1  0.555  0.292  0.636  1.0
  F  F25  1  0.117  0.644  0.266  1.0
[/CIF]
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