The crystal structure 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 two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 30-64°. Mn(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form FLi3Mn trigonal pyramids that share corners with four equivalent F(3)Li3Mn2 trigonal bipyramids, corners with two equivalent F(2)Li3Mn trigonal pyramids, and edges with four equivalent F(3)Li3Mn2 trigonal bipyramids. In the third F site, F(3) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent F(3)Li3Mn2 trigonal bipyramids, corners with two equivalent F(2)Li3Mn trigonal pyramids, edges with four equivalent F(3)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(2)Li3Mn trigonal pyramids. is represented by the CIF file [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.284
_cell_length_b   5.971
_cell_length_c   9.469
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.758
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.464  0.750  0.218  1.0
  Li  Li3  1  0.964  0.250  0.282  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.036  0.750  0.718  1.0
  Li  Li7  1  0.536  0.250  0.782  1.0
  Mn  Mn8  1  0.469  0.250  0.158  1.0
  Mn  Mn9  1  0.969  0.750  0.342  1.0
  Mn  Mn10  1  0.031  0.250  0.658  1.0
  Mn  Mn11  1  0.531  0.750  0.842  1.0
  F  F12  1  0.683  0.750  0.048  1.0
  F  F13  1  0.824  0.250  0.073  1.0
  F  F14  1  0.191  0.992  0.196  1.0
  F  F15  1  0.191  0.508  0.196  1.0
  F  F16  1  0.691  0.492  0.304  1.0
  F  F17  1  0.691  0.008  0.304  1.0
  F  F18  1  0.324  0.750  0.427  1.0
  F  F19  1  0.183  0.250  0.452  1.0
  F  F20  1  0.817  0.750  0.548  1.0
  F  F21  1  0.676  0.250  0.573  1.0
  F  F22  1  0.309  0.992  0.696  1.0
  F  F23  1  0.309  0.508  0.696  1.0
  F  F24  1  0.809  0.492  0.804  1.0
  F  F25  1  0.809  0.008  0.804  1.0
  F  F26  1  0.176  0.750  0.927  1.0
  F  F27  1  0.317  0.250  0.952  1.0
[/CIF]
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The crystal structure 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 two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one F(1), one F(2), and four equivalent F(3) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 30-64°. Mn(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form FLi3Mn trigonal pyramids that share corners with four equivalent F(3)Li3Mn2 trigonal bipyramids, corners with two equivalent F(2)Li3Mn trigonal pyramids, and edges with four equivalent F(3)Li3Mn2 trigonal bipyramids. In the third F site, F(3) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent F(3)Li3Mn2 trigonal bipyramids, corners with two equivalent F(2)Li3Mn trigonal pyramids, edges with four equivalent F(3)Li3Mn2 trigonal bipyramids, and edges with two equivalent F(2)Li3Mn trigonal pyramids. is represented by the CIF file [CIF]
data_Li2MnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.284
_cell_length_b   5.971
_cell_length_c   9.469
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.758
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.464  0.750  0.218  1.0
  Li  Li3  1  0.964  0.250  0.282  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.500  1.0
  Li  Li6  1  0.036  0.750  0.718  1.0
  Li  Li7  1  0.536  0.250  0.782  1.0
  Mn  Mn8  1  0.469  0.250  0.158  1.0
  Mn  Mn9  1  0.969  0.750  0.342  1.0
  Mn  Mn10  1  0.031  0.250  0.658  1.0
  Mn  Mn11  1  0.531  0.750  0.842  1.0
  F  F12  1  0.683  0.750  0.048  1.0
  F  F13  1  0.824  0.250  0.073  1.0
  F  F14  1  0.191  0.992  0.196  1.0
  F  F15  1  0.191  0.508  0.196  1.0
  F  F16  1  0.691  0.492  0.304  1.0
  F  F17  1  0.691  0.008  0.304  1.0
  F  F18  1  0.324  0.750  0.427  1.0
  F  F19  1  0.183  0.250  0.452  1.0
  F  F20  1  0.817  0.750  0.548  1.0
  F  F21  1  0.676  0.250  0.573  1.0
  F  F22  1  0.309  0.992  0.696  1.0
  F  F23  1  0.309  0.508  0.696  1.0
  F  F24  1  0.809  0.492  0.804  1.0
  F  F25  1  0.809  0.008  0.804  1.0
  F  F26  1  0.176  0.750  0.927  1.0
  F  F27  1  0.317  0.250  0.952  1.0
[/CIF]
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