The crystal structure described by LiMnF5 crystallizes in the tetragonal P4_1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms to form distorted corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Mn(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_LiMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   11.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   344.227
_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  0.054  0.315  0.846  1.0
  Li  Li1  1  0.315  0.946  0.596  1.0
  Li  Li2  1  0.685  0.054  0.096  1.0
  Li  Li3  1  0.946  0.685  0.346  1.0
  Mn  Mn4  1  0.185  0.481  0.117  1.0
  Mn  Mn5  1  0.481  0.815  0.867  1.0
  Mn  Mn6  1  0.519  0.185  0.367  1.0
  Mn  Mn7  1  0.815  0.519  0.617  1.0
  F  F8  1  0.002  0.729  0.181  1.0
  F  F9  1  0.019  0.769  0.648  1.0
  F  F10  1  0.011  0.516  0.985  1.0
  F  F11  1  0.282  0.430  0.286  1.0
  F  F12  1  0.271  0.002  0.431  1.0
  F  F13  1  0.231  0.019  0.898  1.0
  F  F14  1  0.279  0.584  0.811  1.0
  F  F15  1  0.484  0.011  0.235  1.0
  F  F16  1  0.584  0.721  0.561  1.0
  F  F17  1  0.430  0.718  0.036  1.0
  F  F18  1  0.570  0.282  0.536  1.0
  F  F19  1  0.416  0.279  0.061  1.0
  F  F20  1  0.516  0.989  0.735  1.0
  F  F21  1  0.721  0.416  0.311  1.0
  F  F22  1  0.769  0.981  0.398  1.0
  F  F23  1  0.729  0.998  0.931  1.0
  F  F24  1  0.718  0.570  0.786  1.0
  F  F25  1  0.989  0.484  0.485  1.0
  F  F26  1  0.981  0.231  0.148  1.0
  F  F27  1  0.998  0.271  0.681  1.0
[/CIF]
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The crystal structure described by LiMnF5 crystallizes in the tetragonal P4_1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(3), one F(4), and one F(5) atom. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(5), and two equivalent F(4) atoms to form distorted corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Mn(1) atoms. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_LiMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   11.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   344.227
_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  0.054  0.315  0.846  1.0
  Li  Li1  1  0.315  0.946  0.596  1.0
  Li  Li2  1  0.685  0.054  0.096  1.0
  Li  Li3  1  0.946  0.685  0.346  1.0
  Mn  Mn4  1  0.185  0.481  0.117  1.0
  Mn  Mn5  1  0.481  0.815  0.867  1.0
  Mn  Mn6  1  0.519  0.185  0.367  1.0
  Mn  Mn7  1  0.815  0.519  0.617  1.0
  F  F8  1  0.002  0.729  0.181  1.0
  F  F9  1  0.019  0.769  0.648  1.0
  F  F10  1  0.011  0.516  0.985  1.0
  F  F11  1  0.282  0.430  0.286  1.0
  F  F12  1  0.271  0.002  0.431  1.0
  F  F13  1  0.231  0.019  0.898  1.0
  F  F14  1  0.279  0.584  0.811  1.0
  F  F15  1  0.484  0.011  0.235  1.0
  F  F16  1  0.584  0.721  0.561  1.0
  F  F17  1  0.430  0.718  0.036  1.0
  F  F18  1  0.570  0.282  0.536  1.0
  F  F19  1  0.416  0.279  0.061  1.0
  F  F20  1  0.516  0.989  0.735  1.0
  F  F21  1  0.721  0.416  0.311  1.0
  F  F22  1  0.769  0.981  0.398  1.0
  F  F23  1  0.729  0.998  0.931  1.0
  F  F24  1  0.718  0.570  0.786  1.0
  F  F25  1  0.989  0.484  0.485  1.0
  F  F26  1  0.981  0.231  0.148  1.0
  F  F27  1  0.998  0.271  0.681  1.0
[/CIF]
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