The crystal structure described by LiMnF5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(5) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Mn(1)F6 octahedra and corners with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 32°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 32°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees 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 Mn(1) and one Mn(2) atom. 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   5.071
_cell_length_b   5.071
_cell_length_c   7.171
_cell_angle_alpha   69.454
_cell_angle_beta   79.514
_cell_angle_gamma   104.267
_symmetry_Int_Tables_number   1
_cell_volume   159.872
_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
  F  F0  1  0.685  0.797  0.964  1.0
  F  F1  1  0.802  0.158  0.135  1.0
  F  F2  1  0.239  0.850  0.464  1.0
  F  F3  1  0.916  0.666  0.250  1.0
  F  F4  1  0.198  0.842  0.865  1.0
  F  F5  1  0.707  0.563  0.635  1.0
  F  F6  1  0.315  0.203  0.036  1.0
  F  F7  1  0.293  0.437  0.365  1.0
  F  F8  1  0.084  0.334  0.750  1.0
  F  F9  1  0.761  0.150  0.536  1.0
  Li  Li10  1  0.477  0.227  0.250  1.0
  Li  Li11  1  0.523  0.773  0.750  1.0
  Mn  Mn12  1  0.000  0.500  0.500  1.0
  Mn  Mn13  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by LiMnF5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one F(1), one F(2), one F(3), and one F(5) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent Mn(1)F6 octahedra and corners with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 32°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra and corners with four equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles are 32°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees 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 Mn(1) and one Mn(2) atom. 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   5.071
_cell_length_b   5.071
_cell_length_c   7.171
_cell_angle_alpha   69.454
_cell_angle_beta   79.514
_cell_angle_gamma   104.267
_symmetry_Int_Tables_number   1
_cell_volume   159.872
_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
  F  F0  1  0.685  0.797  0.964  1.0
  F  F1  1  0.802  0.158  0.135  1.0
  F  F2  1  0.239  0.850  0.464  1.0
  F  F3  1  0.916  0.666  0.250  1.0
  F  F4  1  0.198  0.842  0.865  1.0
  F  F5  1  0.707  0.563  0.635  1.0
  F  F6  1  0.315  0.203  0.036  1.0
  F  F7  1  0.293  0.437  0.365  1.0
  F  F8  1  0.084  0.334  0.750  1.0
  F  F9  1  0.761  0.150  0.536  1.0
  Li  Li10  1  0.477  0.227  0.250  1.0
  Li  Li11  1  0.523  0.773  0.750  1.0
  Mn  Mn12  1  0.000  0.500  0.500  1.0
  Mn  Mn13  1  0.000  0.000  0.000  1.0
[/CIF]
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