The structure described by LiMnF3 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. Mn(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form distorted FLi2Mn3 trigonal bipyramids that share corners with four equivalent F(2)Li2Mn2 tetrahedra, corners with nine equivalent F(1)Li2Mn3 trigonal bipyramids, edges with three equivalent F(2)Li2Mn2 tetrahedra, and edges with six equivalent F(1)Li2Mn3 trigonal bipyramids. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share corners with four equivalent F(2)Li2Mn2 tetrahedra, corners with eight equivalent F(1)Li2Mn3 trigonal bipyramids, and edges with six equivalent F(1)Li2Mn3 trigonal bipyramids. is represented by the CIF card [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.062
_cell_length_c   7.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.181
_symmetry_Int_Tables_number   1
_cell_volume   103.988
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.745  0.255  0.250  1.0
  Mn  Mn3  1  0.255  0.745  0.750  1.0
  F  F4  1  0.644  0.356  0.567  1.0
  F  F5  1  0.913  0.087  0.750  1.0
  F  F6  1  0.644  0.356  0.933  1.0
  F  F7  1  0.356  0.644  0.433  1.0
  F  F8  1  0.356  0.644  0.067  1.0
  F  F9  1  0.087  0.913  0.250  1.0
[/CIF]
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The structure described by LiMnF3 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. Mn(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and three equivalent Mn(1) atoms to form distorted FLi2Mn3 trigonal bipyramids that share corners with four equivalent F(2)Li2Mn2 tetrahedra, corners with nine equivalent F(1)Li2Mn3 trigonal bipyramids, edges with three equivalent F(2)Li2Mn2 tetrahedra, and edges with six equivalent F(1)Li2Mn3 trigonal bipyramids. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi2Mn2 tetrahedra that share corners with four equivalent F(2)Li2Mn2 tetrahedra, corners with eight equivalent F(1)Li2Mn3 trigonal bipyramids, and edges with six equivalent F(1)Li2Mn3 trigonal bipyramids. is represented by the CIF card [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.062
_cell_length_b   5.062
_cell_length_c   7.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.181
_symmetry_Int_Tables_number   1
_cell_volume   103.988
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.745  0.255  0.250  1.0
  Mn  Mn3  1  0.255  0.745  0.750  1.0
  F  F4  1  0.644  0.356  0.567  1.0
  F  F5  1  0.913  0.087  0.750  1.0
  F  F6  1  0.644  0.356  0.933  1.0
  F  F7  1  0.356  0.644  0.433  1.0
  F  F8  1  0.356  0.644  0.067  1.0
  F  F9  1  0.087  0.913  0.250  1.0
[/CIF]
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