The material structure described by LiMnF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), and two equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.431
_cell_length_b   5.144
_cell_length_c   7.651
_cell_angle_alpha   83.843
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   290.780
_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  0.263  0.574  0.787  1.0
  Li  Li1  1  0.763  0.426  0.713  1.0
  Li  Li2  1  0.237  0.574  0.287  1.0
  Li  Li3  1  0.737  0.426  0.213  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.275  0.174  0.959  1.0
  F  F9  1  0.623  0.310  0.933  1.0
  F  F10  1  0.058  0.704  0.899  1.0
  F  F11  1  0.954  0.161  0.765  1.0
  F  F12  1  0.454  0.839  0.735  1.0
  F  F13  1  0.558  0.296  0.601  1.0
  F  F14  1  0.123  0.690  0.567  1.0
  F  F15  1  0.775  0.826  0.541  1.0
  F  F16  1  0.225  0.174  0.459  1.0
  F  F17  1  0.877  0.310  0.433  1.0
  F  F18  1  0.442  0.704  0.399  1.0
  F  F19  1  0.546  0.161  0.265  1.0
  F  F20  1  0.046  0.839  0.235  1.0
  F  F21  1  0.942  0.296  0.101  1.0
  F  F22  1  0.377  0.690  0.067  1.0
  F  F23  1  0.725  0.826  0.041  1.0
[/CIF]
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The material structure described by LiMnF4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), and two equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.431
_cell_length_b   5.144
_cell_length_c   7.651
_cell_angle_alpha   83.843
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   290.780
_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  0.263  0.574  0.787  1.0
  Li  Li1  1  0.763  0.426  0.713  1.0
  Li  Li2  1  0.237  0.574  0.287  1.0
  Li  Li3  1  0.737  0.426  0.213  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.000  1.0
  Mn  Mn6  1  0.000  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.275  0.174  0.959  1.0
  F  F9  1  0.623  0.310  0.933  1.0
  F  F10  1  0.058  0.704  0.899  1.0
  F  F11  1  0.954  0.161  0.765  1.0
  F  F12  1  0.454  0.839  0.735  1.0
  F  F13  1  0.558  0.296  0.601  1.0
  F  F14  1  0.123  0.690  0.567  1.0
  F  F15  1  0.775  0.826  0.541  1.0
  F  F16  1  0.225  0.174  0.459  1.0
  F  F17  1  0.877  0.310  0.433  1.0
  F  F18  1  0.442  0.704  0.399  1.0
  F  F19  1  0.546  0.161  0.265  1.0
  F  F20  1  0.046  0.839  0.235  1.0
  F  F21  1  0.942  0.296  0.101  1.0
  F  F22  1  0.377  0.690  0.067  1.0
  F  F23  1  0.725  0.826  0.041  1.0
[/CIF]
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