The material described by LiMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. Mn(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form corner-sharing FLi2Mn2 trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.124
_cell_length_b   5.453
_cell_length_c   7.725
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.827
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.969  0.078  0.250  1.0
  Mn  Mn5  1  0.469  0.422  0.750  1.0
  Mn  Mn6  1  0.531  0.578  0.250  1.0
  Mn  Mn7  1  0.031  0.922  0.750  1.0
  F  F8  1  0.643  0.066  0.750  1.0
  F  F9  1  0.187  0.187  0.926  1.0
  F  F10  1  0.187  0.187  0.574  1.0
  F  F11  1  0.687  0.313  0.074  1.0
  F  F12  1  0.687  0.313  0.426  1.0
  F  F13  1  0.143  0.434  0.250  1.0
  F  F14  1  0.857  0.566  0.750  1.0
  F  F15  1  0.313  0.687  0.926  1.0
  F  F16  1  0.313  0.687  0.574  1.0
  F  F17  1  0.813  0.813  0.074  1.0
  F  F18  1  0.813  0.813  0.426  1.0
  F  F19  1  0.357  0.934  0.250  1.0
[/CIF]
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The material described by LiMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. Mn(1) is bonded in a 6-coordinate geometry to two equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form corner-sharing FLi2Mn2 trigonal pyramids. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.124
_cell_length_b   5.453
_cell_length_c   7.725
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.827
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.969  0.078  0.250  1.0
  Mn  Mn5  1  0.469  0.422  0.750  1.0
  Mn  Mn6  1  0.531  0.578  0.250  1.0
  Mn  Mn7  1  0.031  0.922  0.750  1.0
  F  F8  1  0.643  0.066  0.750  1.0
  F  F9  1  0.187  0.187  0.926  1.0
  F  F10  1  0.187  0.187  0.574  1.0
  F  F11  1  0.687  0.313  0.074  1.0
  F  F12  1  0.687  0.313  0.426  1.0
  F  F13  1  0.143  0.434  0.250  1.0
  F  F14  1  0.857  0.566  0.750  1.0
  F  F15  1  0.313  0.687  0.926  1.0
  F  F16  1  0.313  0.687  0.574  1.0
  F  F17  1  0.813  0.813  0.074  1.0
  F  F18  1  0.813  0.813  0.426  1.0
  F  F19  1  0.357  0.934  0.250  1.0
[/CIF]
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