The crystal structure described by LiMnF5 crystallizes in the orthorhombic Pmmn space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) 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 octahedra are not tilted. There are three 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 linear geometry to two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.790
_cell_length_b   6.833
_cell_length_c   7.090
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.634
_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
  Li  Li0  1  0.963  0.000  0.500  1.0
  Li  Li1  1  0.037  0.500  0.000  1.0
  Mn  Mn2  1  0.759  0.000  0.000  1.0
  Mn  Mn3  1  0.241  0.500  0.500  1.0
  F  F4  1  0.761  0.737  0.000  1.0
  F  F5  1  0.761  0.263  0.000  1.0
  F  F6  1  0.744  0.500  0.500  1.0
  F  F7  1  0.752  0.000  0.745  1.0
  F  F8  1  0.752  0.000  0.255  1.0
  F  F9  1  0.248  0.500  0.245  1.0
  F  F10  1  0.248  0.500  0.755  1.0
  F  F11  1  0.256  0.000  0.000  1.0
  F  F12  1  0.239  0.763  0.500  1.0
  F  F13  1  0.239  0.237  0.500  1.0
[/CIF]
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The crystal structure described by LiMnF5 crystallizes in the orthorhombic Pmmn space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) 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 octahedra are not tilted. There are three 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 linear geometry to two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.790
_cell_length_b   6.833
_cell_length_c   7.090
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   183.634
_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
  Li  Li0  1  0.963  0.000  0.500  1.0
  Li  Li1  1  0.037  0.500  0.000  1.0
  Mn  Mn2  1  0.759  0.000  0.000  1.0
  Mn  Mn3  1  0.241  0.500  0.500  1.0
  F  F4  1  0.761  0.737  0.000  1.0
  F  F5  1  0.761  0.263  0.000  1.0
  F  F6  1  0.744  0.500  0.500  1.0
  F  F7  1  0.752  0.000  0.745  1.0
  F  F8  1  0.752  0.000  0.255  1.0
  F  F9  1  0.248  0.500  0.245  1.0
  F  F10  1  0.248  0.500  0.755  1.0
  F  F11  1  0.256  0.000  0.000  1.0
  F  F12  1  0.239  0.763  0.500  1.0
  F  F13  1  0.239  0.237  0.500  1.0
[/CIF]
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