The crystal structure described by LiMnF3 crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with three equivalent Mn(2)F6 octahedra, corners with two equivalent Mn(1)F6 pentagonal pyramids, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Mn(1)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 27-68°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted MnF6 pentagonal pyramids that share corners with four equivalent Li(1)F4 tetrahedra, edges with three equivalent Mn(2)F6 octahedra, and edges with two equivalent Li(1)F4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Mn(2)F6 octahedra, and edges with three equivalent Mn(1)F6 pentagonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   9.340
_cell_length_c   10.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.944
_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  0.549  0.420  0.203  1.0
  Li  Li1  1  0.049  0.580  0.203  1.0
  Li  Li2  1  0.049  0.080  0.297  1.0
  Li  Li3  1  0.549  0.920  0.297  1.0
  Li  Li4  1  0.451  0.080  0.703  1.0
  Li  Li5  1  0.951  0.920  0.703  1.0
  Li  Li6  1  0.951  0.420  0.797  1.0
  Li  Li7  1  0.451  0.580  0.797  1.0
  Mn  Mn8  1  0.250  0.282  0.000  1.0
  Mn  Mn9  1  0.750  0.094  0.000  1.0
  Mn  Mn10  1  0.250  0.906  0.000  1.0
  Mn  Mn11  1  0.750  0.718  0.000  1.0
  Mn  Mn12  1  0.750  0.594  0.500  1.0
  Mn  Mn13  1  0.250  0.782  0.500  1.0
  Mn  Mn14  1  0.750  0.218  0.500  1.0
  Mn  Mn15  1  0.250  0.406  0.500  1.0
  F  F16  1  0.086  0.087  0.104  1.0
  F  F17  1  0.586  0.913  0.104  1.0
  F  F18  1  0.569  0.251  0.099  1.0
  F  F19  1  0.069  0.749  0.099  1.0
  F  F20  1  0.235  0.430  0.154  1.0
  F  F21  1  0.735  0.570  0.154  1.0
  F  F22  1  0.235  0.930  0.346  1.0
  F  F23  1  0.735  0.070  0.346  1.0
  F  F24  1  0.069  0.249  0.401  1.0
  F  F25  1  0.569  0.751  0.401  1.0
  F  F26  1  0.086  0.587  0.396  1.0
  F  F27  1  0.586  0.413  0.396  1.0
  F  F28  1  0.914  0.413  0.604  1.0
  F  F29  1  0.414  0.587  0.604  1.0
  F  F30  1  0.431  0.249  0.599  1.0
  F  F31  1  0.931  0.751  0.599  1.0
  F  F32  1  0.265  0.930  0.654  1.0
  F  F33  1  0.765  0.070  0.654  1.0
  F  F34  1  0.265  0.430  0.846  1.0
  F  F35  1  0.765  0.570  0.846  1.0
  F  F36  1  0.931  0.251  0.901  1.0
  F  F37  1  0.431  0.749  0.901  1.0
  F  F38  1  0.414  0.087  0.896  1.0
  F  F39  1  0.914  0.913  0.896  1.0
[/CIF]
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The crystal structure described by LiMnF3 crystallizes in the orthorhombic Pbcn space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with three equivalent Mn(2)F6 octahedra, corners with two equivalent Mn(1)F6 pentagonal pyramids, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Mn(1)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 27-68°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted MnF6 pentagonal pyramids that share corners with four equivalent Li(1)F4 tetrahedra, edges with three equivalent Mn(2)F6 octahedra, and edges with two equivalent Li(1)F4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Mn(2)F6 octahedra, and edges with three equivalent Mn(1)F6 pentagonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.891
_cell_length_b   9.340
_cell_length_c   10.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.944
_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  0.549  0.420  0.203  1.0
  Li  Li1  1  0.049  0.580  0.203  1.0
  Li  Li2  1  0.049  0.080  0.297  1.0
  Li  Li3  1  0.549  0.920  0.297  1.0
  Li  Li4  1  0.451  0.080  0.703  1.0
  Li  Li5  1  0.951  0.920  0.703  1.0
  Li  Li6  1  0.951  0.420  0.797  1.0
  Li  Li7  1  0.451  0.580  0.797  1.0
  Mn  Mn8  1  0.250  0.282  0.000  1.0
  Mn  Mn9  1  0.750  0.094  0.000  1.0
  Mn  Mn10  1  0.250  0.906  0.000  1.0
  Mn  Mn11  1  0.750  0.718  0.000  1.0
  Mn  Mn12  1  0.750  0.594  0.500  1.0
  Mn  Mn13  1  0.250  0.782  0.500  1.0
  Mn  Mn14  1  0.750  0.218  0.500  1.0
  Mn  Mn15  1  0.250  0.406  0.500  1.0
  F  F16  1  0.086  0.087  0.104  1.0
  F  F17  1  0.586  0.913  0.104  1.0
  F  F18  1  0.569  0.251  0.099  1.0
  F  F19  1  0.069  0.749  0.099  1.0
  F  F20  1  0.235  0.430  0.154  1.0
  F  F21  1  0.735  0.570  0.154  1.0
  F  F22  1  0.235  0.930  0.346  1.0
  F  F23  1  0.735  0.070  0.346  1.0
  F  F24  1  0.069  0.249  0.401  1.0
  F  F25  1  0.569  0.751  0.401  1.0
  F  F26  1  0.086  0.587  0.396  1.0
  F  F27  1  0.586  0.413  0.396  1.0
  F  F28  1  0.914  0.413  0.604  1.0
  F  F29  1  0.414  0.587  0.604  1.0
  F  F30  1  0.431  0.249  0.599  1.0
  F  F31  1  0.931  0.751  0.599  1.0
  F  F32  1  0.265  0.930  0.654  1.0
  F  F33  1  0.765  0.070  0.654  1.0
  F  F34  1  0.265  0.430  0.846  1.0
  F  F35  1  0.765  0.570  0.846  1.0
  F  F36  1  0.931  0.251  0.901  1.0
  F  F37  1  0.431  0.749  0.901  1.0
  F  F38  1  0.414  0.087  0.896  1.0
  F  F39  1  0.914  0.913  0.896  1.0
[/CIF]
.