The material described by Li2Mn3F8 crystallizes in the monoclinic C2/c 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 in a 7-coordinate geometry to one F(2), three equivalent F(3), and three equivalent F(4) atoms. In the second Mn site, Mn(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form edge-sharing MnF6 octahedra. 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) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded to one Li(1) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(1) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. is represented by the CIF card [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.458
_cell_length_b   9.458
_cell_length_c   5.675
_cell_angle_alpha   86.965
_cell_angle_beta   86.965
_cell_angle_gamma   38.107
_symmetry_Int_Tables_number   1
_cell_volume   312.797
_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  0.761  0.034  0.784  1.0
  Li  Li1  1  0.034  0.761  0.284  1.0
  Li  Li2  1  0.966  0.239  0.716  1.0
  Li  Li3  1  0.239  0.966  0.216  1.0
  Mn  Mn4  1  0.132  0.454  0.734  1.0
  Mn  Mn5  1  0.454  0.132  0.234  1.0
  Mn  Mn6  1  0.546  0.868  0.766  1.0
  Mn  Mn7  1  0.868  0.546  0.266  1.0
  Mn  Mn8  1  0.361  0.639  0.750  1.0
  Mn  Mn9  1  0.639  0.361  0.250  1.0
  F  F10  1  0.567  0.312  0.585  1.0
  F  F11  1  0.312  0.567  0.085  1.0
  F  F12  1  0.060  0.775  0.629  1.0
  F  F13  1  0.775  0.060  0.129  1.0
  F  F14  1  0.869  0.717  0.955  1.0
  F  F15  1  0.717  0.869  0.455  1.0
  F  F16  1  0.468  0.159  0.863  1.0
  F  F17  1  0.159  0.468  0.363  1.0
  F  F18  1  0.841  0.532  0.637  1.0
  F  F19  1  0.532  0.841  0.137  1.0
  F  F20  1  0.283  0.131  0.545  1.0
  F  F21  1  0.131  0.283  0.045  1.0
  F  F22  1  0.225  0.940  0.871  1.0
  F  F23  1  0.940  0.225  0.371  1.0
  F  F24  1  0.688  0.433  0.915  1.0
  F  F25  1  0.433  0.688  0.415  1.0
[/CIF]
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The material described by Li2Mn3F8 crystallizes in the monoclinic C2/c 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 in a 7-coordinate geometry to one F(2), three equivalent F(3), and three equivalent F(4) atoms. In the second Mn site, Mn(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form edge-sharing MnF6 octahedra. 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) and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded to one Li(1) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(1) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. is represented by the CIF card [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.458
_cell_length_b   9.458
_cell_length_c   5.675
_cell_angle_alpha   86.965
_cell_angle_beta   86.965
_cell_angle_gamma   38.107
_symmetry_Int_Tables_number   1
_cell_volume   312.797
_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  0.761  0.034  0.784  1.0
  Li  Li1  1  0.034  0.761  0.284  1.0
  Li  Li2  1  0.966  0.239  0.716  1.0
  Li  Li3  1  0.239  0.966  0.216  1.0
  Mn  Mn4  1  0.132  0.454  0.734  1.0
  Mn  Mn5  1  0.454  0.132  0.234  1.0
  Mn  Mn6  1  0.546  0.868  0.766  1.0
  Mn  Mn7  1  0.868  0.546  0.266  1.0
  Mn  Mn8  1  0.361  0.639  0.750  1.0
  Mn  Mn9  1  0.639  0.361  0.250  1.0
  F  F10  1  0.567  0.312  0.585  1.0
  F  F11  1  0.312  0.567  0.085  1.0
  F  F12  1  0.060  0.775  0.629  1.0
  F  F13  1  0.775  0.060  0.129  1.0
  F  F14  1  0.869  0.717  0.955  1.0
  F  F15  1  0.717  0.869  0.455  1.0
  F  F16  1  0.468  0.159  0.863  1.0
  F  F17  1  0.159  0.468  0.363  1.0
  F  F18  1  0.841  0.532  0.637  1.0
  F  F19  1  0.532  0.841  0.137  1.0
  F  F20  1  0.283  0.131  0.545  1.0
  F  F21  1  0.131  0.283  0.045  1.0
  F  F22  1  0.225  0.940  0.871  1.0
  F  F23  1  0.940  0.225  0.371  1.0
  F  F24  1  0.688  0.433  0.915  1.0
  F  F25  1  0.433  0.688  0.415  1.0
[/CIF]
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