The material described by LiMnF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. Mn(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to 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   4.981
_cell_length_b   7.523
_cell_length_c   7.642
_cell_angle_alpha   77.094
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.152
_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  0.241  0.162  0.142  1.0
  Li  Li1  1  0.259  0.662  0.142  1.0
  Li  Li2  1  0.741  0.338  0.858  1.0
  Li  Li3  1  0.759  0.838  0.858  1.0
  Mn  Mn4  1  0.750  0.318  0.316  1.0
  Mn  Mn5  1  0.750  0.818  0.316  1.0
  Mn  Mn6  1  0.250  0.182  0.684  1.0
  Mn  Mn7  1  0.250  0.682  0.684  1.0
  F  F8  1  0.571  0.306  0.091  1.0
  F  F9  1  0.929  0.806  0.091  1.0
  F  F10  1  0.056  0.414  0.198  1.0
  F  F11  1  0.444  0.914  0.198  1.0
  F  F12  1  0.914  0.067  0.311  1.0
  F  F13  1  0.586  0.567  0.311  1.0
  F  F14  1  0.445  0.203  0.441  1.0
  F  F15  1  0.055  0.703  0.441  1.0
  F  F16  1  0.945  0.297  0.559  1.0
  F  F17  1  0.555  0.797  0.559  1.0
  F  F18  1  0.414  0.433  0.689  1.0
  F  F19  1  0.086  0.933  0.689  1.0
  F  F20  1  0.556  0.086  0.802  1.0
  F  F21  1  0.944  0.586  0.802  1.0
  F  F22  1  0.071  0.194  0.909  1.0
  F  F23  1  0.429  0.694  0.909  1.0
[/CIF]
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The material described by LiMnF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. Mn(1) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to 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   4.981
_cell_length_b   7.523
_cell_length_c   7.642
_cell_angle_alpha   77.094
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.152
_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  0.241  0.162  0.142  1.0
  Li  Li1  1  0.259  0.662  0.142  1.0
  Li  Li2  1  0.741  0.338  0.858  1.0
  Li  Li3  1  0.759  0.838  0.858  1.0
  Mn  Mn4  1  0.750  0.318  0.316  1.0
  Mn  Mn5  1  0.750  0.818  0.316  1.0
  Mn  Mn6  1  0.250  0.182  0.684  1.0
  Mn  Mn7  1  0.250  0.682  0.684  1.0
  F  F8  1  0.571  0.306  0.091  1.0
  F  F9  1  0.929  0.806  0.091  1.0
  F  F10  1  0.056  0.414  0.198  1.0
  F  F11  1  0.444  0.914  0.198  1.0
  F  F12  1  0.914  0.067  0.311  1.0
  F  F13  1  0.586  0.567  0.311  1.0
  F  F14  1  0.445  0.203  0.441  1.0
  F  F15  1  0.055  0.703  0.441  1.0
  F  F16  1  0.945  0.297  0.559  1.0
  F  F17  1  0.555  0.797  0.559  1.0
  F  F18  1  0.414  0.433  0.689  1.0
  F  F19  1  0.086  0.933  0.689  1.0
  F  F20  1  0.556  0.086  0.802  1.0
  F  F21  1  0.944  0.586  0.802  1.0
  F  F22  1  0.071  0.194  0.909  1.0
  F  F23  1  0.429  0.694  0.909  1.0
[/CIF]
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