The compound described by Li2Mn3F8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), and two equivalent F(2) atoms. 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 corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the second Mn site, Mn(2) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. 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 see-saw-like geometry to two equivalent Li(1) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing FLiMn3 trigonal pyramids. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   5.801
_cell_length_c   6.123
_cell_angle_alpha   108.316
_cell_angle_beta   89.797
_cell_angle_gamma   116.774
_symmetry_Int_Tables_number   1
_cell_volume   159.882
_cell_formula_units_Z   1
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  0.439  0.905  0.252  1.0
  Li  Li1  1  0.561  0.095  0.748  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.230  0.463  0.646  1.0
  Mn  Mn4  1  0.770  0.537  0.354  1.0
  F  F5  1  0.212  0.757  0.948  1.0
  F  F6  1  0.216  0.729  0.457  1.0
  F  F7  1  0.319  0.237  0.319  1.0
  F  F8  1  0.285  0.223  0.812  1.0
  F  F9  1  0.715  0.777  0.188  1.0
  F  F10  1  0.681  0.763  0.681  1.0
  F  F11  1  0.784  0.271  0.543  1.0
  F  F12  1  0.788  0.243  0.052  1.0
[/CIF]
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The compound described by Li2Mn3F8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), and two equivalent F(2) atoms. 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 corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. In the second Mn site, Mn(2) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. 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 see-saw-like geometry to two equivalent Li(1) and two equivalent Mn(2) atoms. In the third F site, F(3) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing FLiMn3 trigonal pyramids. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   5.801
_cell_length_c   6.123
_cell_angle_alpha   108.316
_cell_angle_beta   89.797
_cell_angle_gamma   116.774
_symmetry_Int_Tables_number   1
_cell_volume   159.882
_cell_formula_units_Z   1
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  0.439  0.905  0.252  1.0
  Li  Li1  1  0.561  0.095  0.748  1.0
  Mn  Mn2  1  0.000  0.000  0.000  1.0
  Mn  Mn3  1  0.230  0.463  0.646  1.0
  Mn  Mn4  1  0.770  0.537  0.354  1.0
  F  F5  1  0.212  0.757  0.948  1.0
  F  F6  1  0.216  0.729  0.457  1.0
  F  F7  1  0.319  0.237  0.319  1.0
  F  F8  1  0.285  0.223  0.812  1.0
  F  F9  1  0.715  0.777  0.188  1.0
  F  F10  1  0.681  0.763  0.681  1.0
  F  F11  1  0.784  0.271  0.543  1.0
  F  F12  1  0.788  0.243  0.052  1.0
[/CIF]
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