The material described by Li2MnF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), two equivalent F(1), and three equivalent F(3) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the second Li site, Li(2) is bonded to one F(1), two equivalent F(4), and three equivalent F(2) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. Mn(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded to three equivalent Li(2) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi3Mn2 trigonal bipyramids. In the third F site, F(3) is bonded to three equivalent Li(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi3Mn2 square pyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi3Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   9.180
_cell_length_c   10.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.193
_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  0.750  0.073  0.387  1.0
  Li  Li1  1  0.750  0.066  0.884  1.0
  Li  Li2  1  0.250  0.434  0.384  1.0
  Li  Li3  1  0.250  0.427  0.887  1.0
  Li  Li4  1  0.750  0.573  0.113  1.0
  Li  Li5  1  0.750  0.566  0.616  1.0
  Li  Li6  1  0.250  0.934  0.116  1.0
  Li  Li7  1  0.250  0.927  0.613  1.0
  Mn  Mn8  1  0.750  0.250  0.654  1.0
  Mn  Mn9  1  0.250  0.250  0.154  1.0
  Mn  Mn10  1  0.750  0.750  0.846  1.0
  Mn  Mn11  1  0.250  0.750  0.346  1.0
  F  F12  1  0.250  0.030  0.278  1.0
  F  F13  1  0.750  0.096  0.070  1.0
  F  F14  1  0.250  0.128  0.539  1.0
  F  F15  1  0.250  0.214  0.809  1.0
  F  F16  1  0.750  0.286  0.309  1.0
  F  F17  1  0.750  0.372  0.039  1.0
  F  F18  1  0.250  0.404  0.570  1.0
  F  F19  1  0.750  0.470  0.778  1.0
  F  F20  1  0.250  0.530  0.222  1.0
  F  F21  1  0.750  0.596  0.430  1.0
  F  F22  1  0.250  0.628  0.961  1.0
  F  F23  1  0.250  0.714  0.691  1.0
  F  F24  1  0.750  0.786  0.191  1.0
  F  F25  1  0.750  0.872  0.461  1.0
  F  F26  1  0.250  0.904  0.930  1.0
  F  F27  1  0.750  0.970  0.722  1.0
[/CIF]
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The material described by Li2MnF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), two equivalent F(1), and three equivalent F(3) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. In the second Li site, Li(2) is bonded to one F(1), two equivalent F(4), and three equivalent F(2) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. Mn(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded to three equivalent Li(2) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi3Mn2 trigonal bipyramids. In the third F site, F(3) is bonded to three equivalent Li(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi3Mn2 square pyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi3Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.007
_cell_length_b   9.180
_cell_length_c   10.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.193
_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  0.750  0.073  0.387  1.0
  Li  Li1  1  0.750  0.066  0.884  1.0
  Li  Li2  1  0.250  0.434  0.384  1.0
  Li  Li3  1  0.250  0.427  0.887  1.0
  Li  Li4  1  0.750  0.573  0.113  1.0
  Li  Li5  1  0.750  0.566  0.616  1.0
  Li  Li6  1  0.250  0.934  0.116  1.0
  Li  Li7  1  0.250  0.927  0.613  1.0
  Mn  Mn8  1  0.750  0.250  0.654  1.0
  Mn  Mn9  1  0.250  0.250  0.154  1.0
  Mn  Mn10  1  0.750  0.750  0.846  1.0
  Mn  Mn11  1  0.250  0.750  0.346  1.0
  F  F12  1  0.250  0.030  0.278  1.0
  F  F13  1  0.750  0.096  0.070  1.0
  F  F14  1  0.250  0.128  0.539  1.0
  F  F15  1  0.250  0.214  0.809  1.0
  F  F16  1  0.750  0.286  0.309  1.0
  F  F17  1  0.750  0.372  0.039  1.0
  F  F18  1  0.250  0.404  0.570  1.0
  F  F19  1  0.750  0.470  0.778  1.0
  F  F20  1  0.250  0.530  0.222  1.0
  F  F21  1  0.750  0.596  0.430  1.0
  F  F22  1  0.250  0.628  0.961  1.0
  F  F23  1  0.250  0.714  0.691  1.0
  F  F24  1  0.750  0.786  0.191  1.0
  F  F25  1  0.750  0.872  0.461  1.0
  F  F26  1  0.250  0.904  0.930  1.0
  F  F27  1  0.750  0.970  0.722  1.0
[/CIF]
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