The material described by LiMnF4 crystallizes in the orthorhombic Pnna space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted MnF6 octahedra that share corners with six equivalent Li(1)F4 trigonal pyramids and edges with two equivalent Mn(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   6.977
_cell_length_c   8.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.387
_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  0.186  0.750  0.250  1.0
  Li  Li1  1  0.314  0.750  0.750  1.0
  Li  Li2  1  0.686  0.250  0.250  1.0
  Li  Li3  1  0.814  0.250  0.750  1.0
  Mn  Mn4  1  0.250  0.130  0.000  1.0
  Mn  Mn5  1  0.250  0.370  0.500  1.0
  Mn  Mn6  1  0.750  0.870  0.000  1.0
  Mn  Mn7  1  0.750  0.630  0.500  1.0
  F  F8  1  0.067  0.312  0.899  1.0
  F  F9  1  0.067  0.188  0.601  1.0
  F  F10  1  0.103  0.933  0.871  1.0
  F  F11  1  0.103  0.567  0.629  1.0
  F  F12  1  0.397  0.933  0.129  1.0
  F  F13  1  0.397  0.567  0.371  1.0
  F  F14  1  0.433  0.188  0.399  1.0
  F  F15  1  0.433  0.312  0.101  1.0
  F  F16  1  0.567  0.812  0.601  1.0
  F  F17  1  0.567  0.688  0.899  1.0
  F  F18  1  0.603  0.067  0.871  1.0
  F  F19  1  0.603  0.433  0.629  1.0
  F  F20  1  0.897  0.067  0.129  1.0
  F  F21  1  0.897  0.433  0.371  1.0
  F  F22  1  0.933  0.812  0.399  1.0
  F  F23  1  0.933  0.688  0.101  1.0
[/CIF]
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The material described by LiMnF4 crystallizes in the orthorhombic Pnna space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with six equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-57°. Mn(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form distorted MnF6 octahedra that share corners with six equivalent Li(1)F4 trigonal pyramids and edges with two equivalent Mn(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.298
_cell_length_b   6.977
_cell_length_c   8.830
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.387
_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  0.186  0.750  0.250  1.0
  Li  Li1  1  0.314  0.750  0.750  1.0
  Li  Li2  1  0.686  0.250  0.250  1.0
  Li  Li3  1  0.814  0.250  0.750  1.0
  Mn  Mn4  1  0.250  0.130  0.000  1.0
  Mn  Mn5  1  0.250  0.370  0.500  1.0
  Mn  Mn6  1  0.750  0.870  0.000  1.0
  Mn  Mn7  1  0.750  0.630  0.500  1.0
  F  F8  1  0.067  0.312  0.899  1.0
  F  F9  1  0.067  0.188  0.601  1.0
  F  F10  1  0.103  0.933  0.871  1.0
  F  F11  1  0.103  0.567  0.629  1.0
  F  F12  1  0.397  0.933  0.129  1.0
  F  F13  1  0.397  0.567  0.371  1.0
  F  F14  1  0.433  0.188  0.399  1.0
  F  F15  1  0.433  0.312  0.101  1.0
  F  F16  1  0.567  0.812  0.601  1.0
  F  F17  1  0.567  0.688  0.899  1.0
  F  F18  1  0.603  0.067  0.871  1.0
  F  F19  1  0.603  0.433  0.629  1.0
  F  F20  1  0.897  0.067  0.129  1.0
  F  F21  1  0.897  0.433  0.371  1.0
  F  F22  1  0.933  0.812  0.399  1.0
  F  F23  1  0.933  0.688  0.101  1.0
[/CIF]
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