The compound described by LiMnF5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a rectangular see-saw-like geometry to 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(4), and two equivalent F(5) atoms to form edge-sharing MnF6 octahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Mn(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a water-like geometry to one Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_LiMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.030
_cell_length_b   5.275
_cell_length_c   9.199
_cell_angle_alpha   58.560
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   373.840
_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  0.401  0.177  0.711  1.0
  Li  Li1  1  0.099  0.177  0.211  1.0
  Li  Li2  1  0.901  0.823  0.789  1.0
  Li  Li3  1  0.599  0.823  0.289  1.0
  Mn  Mn4  1  0.622  0.500  0.878  1.0
  Mn  Mn5  1  0.122  0.500  0.622  1.0
  Mn  Mn6  1  0.878  0.500  0.378  1.0
  Mn  Mn7  1  0.378  0.500  0.122  1.0
  F  F8  1  0.716  0.209  0.876  1.0
  F  F9  1  0.201  0.188  0.808  1.0
  F  F10  1  0.228  0.455  0.005  1.0
  F  F11  1  0.976  0.528  0.750  1.0
  F  F12  1  0.485  0.773  0.907  1.0
  F  F13  1  0.985  0.227  0.593  1.0
  F  F14  1  0.476  0.472  0.750  1.0
  F  F15  1  0.784  0.209  0.376  1.0
  F  F16  1  0.728  0.545  0.495  1.0
  F  F17  1  0.299  0.188  0.308  1.0
  F  F18  1  0.701  0.812  0.692  1.0
  F  F19  1  0.272  0.455  0.505  1.0
  F  F20  1  0.216  0.791  0.624  1.0
  F  F21  1  0.524  0.528  0.250  1.0
  F  F22  1  0.015  0.773  0.407  1.0
  F  F23  1  0.515  0.227  0.093  1.0
  F  F24  1  0.024  0.472  0.250  1.0
  F  F25  1  0.772  0.545  0.995  1.0
  F  F26  1  0.799  0.812  0.192  1.0
  F  F27  1  0.284  0.791  0.124  1.0
[/CIF]
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The compound described by LiMnF5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a rectangular see-saw-like geometry to 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(4), and two equivalent F(5) atoms to form edge-sharing MnF6 octahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Mn(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a water-like geometry to one Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_LiMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.030
_cell_length_b   5.275
_cell_length_c   9.199
_cell_angle_alpha   58.560
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   373.840
_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  0.401  0.177  0.711  1.0
  Li  Li1  1  0.099  0.177  0.211  1.0
  Li  Li2  1  0.901  0.823  0.789  1.0
  Li  Li3  1  0.599  0.823  0.289  1.0
  Mn  Mn4  1  0.622  0.500  0.878  1.0
  Mn  Mn5  1  0.122  0.500  0.622  1.0
  Mn  Mn6  1  0.878  0.500  0.378  1.0
  Mn  Mn7  1  0.378  0.500  0.122  1.0
  F  F8  1  0.716  0.209  0.876  1.0
  F  F9  1  0.201  0.188  0.808  1.0
  F  F10  1  0.228  0.455  0.005  1.0
  F  F11  1  0.976  0.528  0.750  1.0
  F  F12  1  0.485  0.773  0.907  1.0
  F  F13  1  0.985  0.227  0.593  1.0
  F  F14  1  0.476  0.472  0.750  1.0
  F  F15  1  0.784  0.209  0.376  1.0
  F  F16  1  0.728  0.545  0.495  1.0
  F  F17  1  0.299  0.188  0.308  1.0
  F  F18  1  0.701  0.812  0.692  1.0
  F  F19  1  0.272  0.455  0.505  1.0
  F  F20  1  0.216  0.791  0.624  1.0
  F  F21  1  0.524  0.528  0.250  1.0
  F  F22  1  0.015  0.773  0.407  1.0
  F  F23  1  0.515  0.227  0.093  1.0
  F  F24  1  0.024  0.472  0.250  1.0
  F  F25  1  0.772  0.545  0.995  1.0
  F  F26  1  0.799  0.812  0.192  1.0
  F  F27  1  0.284  0.791  0.124  1.0
[/CIF]
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