The material structure described by LiMnF5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. Mn(1) is bonded to one F(1), one F(2), two equivalent F(3), 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 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are four 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(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 linear geometry to two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_LiMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.807
_cell_length_b   6.864
_cell_length_c   7.098
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.513
_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  0.240  0.015  0.750  1.0
  F  F1  1  0.240  0.485  0.750  1.0
  F  F2  1  0.258  0.250  0.250  1.0
  F  F3  1  0.245  0.750  0.006  1.0
  F  F4  1  0.245  0.750  0.494  1.0
  F  F5  1  0.755  0.250  0.506  1.0
  F  F6  1  0.755  0.250  0.994  1.0
  F  F7  1  0.742  0.750  0.750  1.0
  F  F8  1  0.760  0.985  0.250  1.0
  F  F9  1  0.760  0.515  0.250  1.0
  Li  Li10  1  0.034  0.750  0.250  1.0
  Li  Li11  1  0.966  0.250  0.750  1.0
  Mn  Mn12  1  0.239  0.750  0.750  1.0
  Mn  Mn13  1  0.761  0.250  0.250  1.0
[/CIF]
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The material structure described by LiMnF5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. Mn(1) is bonded to one F(1), one F(2), two equivalent F(3), 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 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are four 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(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 linear geometry to two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_LiMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.807
_cell_length_b   6.864
_cell_length_c   7.098
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.513
_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  0.240  0.015  0.750  1.0
  F  F1  1  0.240  0.485  0.750  1.0
  F  F2  1  0.258  0.250  0.250  1.0
  F  F3  1  0.245  0.750  0.006  1.0
  F  F4  1  0.245  0.750  0.494  1.0
  F  F5  1  0.755  0.250  0.506  1.0
  F  F6  1  0.755  0.250  0.994  1.0
  F  F7  1  0.742  0.750  0.750  1.0
  F  F8  1  0.760  0.985  0.250  1.0
  F  F9  1  0.760  0.515  0.250  1.0
  Li  Li10  1  0.034  0.750  0.250  1.0
  Li  Li11  1  0.966  0.250  0.750  1.0
  Mn  Mn12  1  0.239  0.750  0.750  1.0
  Mn  Mn13  1  0.761  0.250  0.250  1.0
[/CIF]
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