The material described by LiMnF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms. Mn(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.035
_cell_length_b   8.903
_cell_length_c   10.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.013
_cell_formula_units_Z   8
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  0.503  0.786  0.099  1.0
  Li  Li1  1  0.997  0.786  0.599  1.0
  Li  Li2  1  0.503  0.714  0.599  1.0
  Li  Li3  1  0.997  0.714  0.099  1.0
  Li  Li4  1  0.003  0.286  0.901  1.0
  Li  Li5  1  0.497  0.286  0.401  1.0
  Li  Li6  1  0.003  0.214  0.401  1.0
  Li  Li7  1  0.497  0.214  0.901  1.0
  Mn  Mn8  1  0.995  0.914  0.862  1.0
  Mn  Mn9  1  0.505  0.914  0.362  1.0
  Mn  Mn10  1  0.995  0.586  0.362  1.0
  Mn  Mn11  1  0.505  0.586  0.862  1.0
  Mn  Mn12  1  0.005  0.414  0.638  1.0
  Mn  Mn13  1  0.495  0.414  0.138  1.0
  Mn  Mn14  1  0.005  0.086  0.138  1.0
  Mn  Mn15  1  0.495  0.086  0.638  1.0
  F  F16  1  0.222  0.913  0.696  1.0
  F  F17  1  0.278  0.913  0.196  1.0
  F  F18  1  0.806  0.902  0.045  1.0
  F  F19  1  0.694  0.902  0.545  1.0
  F  F20  1  0.750  0.750  0.776  1.0
  F  F21  1  0.750  0.750  0.276  1.0
  F  F22  1  0.250  0.750  0.958  1.0
  F  F23  1  0.250  0.750  0.458  1.0
  F  F24  1  0.694  0.598  0.045  1.0
  F  F25  1  0.806  0.598  0.545  1.0
  F  F26  1  0.222  0.587  0.196  1.0
  F  F27  1  0.278  0.587  0.696  1.0
  F  F28  1  0.778  0.413  0.804  1.0
  F  F29  1  0.722  0.413  0.304  1.0
  F  F30  1  0.306  0.402  0.955  1.0
  F  F31  1  0.194  0.402  0.455  1.0
  F  F32  1  0.750  0.250  0.542  1.0
  F  F33  1  0.750  0.250  0.042  1.0
  F  F34  1  0.250  0.250  0.724  1.0
  F  F35  1  0.250  0.250  0.224  1.0
  F  F36  1  0.306  0.098  0.455  1.0
  F  F37  1  0.194  0.098  0.955  1.0
  F  F38  1  0.778  0.087  0.304  1.0
  F  F39  1  0.722  0.087  0.804  1.0
[/CIF]
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The material described by LiMnF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms. Mn(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.035
_cell_length_b   8.903
_cell_length_c   10.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   483.013
_cell_formula_units_Z   8
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  0.503  0.786  0.099  1.0
  Li  Li1  1  0.997  0.786  0.599  1.0
  Li  Li2  1  0.503  0.714  0.599  1.0
  Li  Li3  1  0.997  0.714  0.099  1.0
  Li  Li4  1  0.003  0.286  0.901  1.0
  Li  Li5  1  0.497  0.286  0.401  1.0
  Li  Li6  1  0.003  0.214  0.401  1.0
  Li  Li7  1  0.497  0.214  0.901  1.0
  Mn  Mn8  1  0.995  0.914  0.862  1.0
  Mn  Mn9  1  0.505  0.914  0.362  1.0
  Mn  Mn10  1  0.995  0.586  0.362  1.0
  Mn  Mn11  1  0.505  0.586  0.862  1.0
  Mn  Mn12  1  0.005  0.414  0.638  1.0
  Mn  Mn13  1  0.495  0.414  0.138  1.0
  Mn  Mn14  1  0.005  0.086  0.138  1.0
  Mn  Mn15  1  0.495  0.086  0.638  1.0
  F  F16  1  0.222  0.913  0.696  1.0
  F  F17  1  0.278  0.913  0.196  1.0
  F  F18  1  0.806  0.902  0.045  1.0
  F  F19  1  0.694  0.902  0.545  1.0
  F  F20  1  0.750  0.750  0.776  1.0
  F  F21  1  0.750  0.750  0.276  1.0
  F  F22  1  0.250  0.750  0.958  1.0
  F  F23  1  0.250  0.750  0.458  1.0
  F  F24  1  0.694  0.598  0.045  1.0
  F  F25  1  0.806  0.598  0.545  1.0
  F  F26  1  0.222  0.587  0.196  1.0
  F  F27  1  0.278  0.587  0.696  1.0
  F  F28  1  0.778  0.413  0.804  1.0
  F  F29  1  0.722  0.413  0.304  1.0
  F  F30  1  0.306  0.402  0.955  1.0
  F  F31  1  0.194  0.402  0.455  1.0
  F  F32  1  0.750  0.250  0.542  1.0
  F  F33  1  0.750  0.250  0.042  1.0
  F  F34  1  0.250  0.250  0.724  1.0
  F  F35  1  0.250  0.250  0.224  1.0
  F  F36  1  0.306  0.098  0.455  1.0
  F  F37  1  0.194  0.098  0.955  1.0
  F  F38  1  0.778  0.087  0.304  1.0
  F  F39  1  0.722  0.087  0.804  1.0
[/CIF]
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