The material structure described by LiMnF3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(4), one F(6), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with two equivalent Mn(3)F6 pentagonal pyramids,  a cornercorner with one Li(2)F4 tetrahedra, and  a cornercorner with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-72°. In the second Li site, Li(2) is bonded to one F(1), one F(5), one F(6), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with four equivalent Mn(3)F6 pentagonal pyramids,  a cornercorner with one Li(1)F4 tetrahedra, and  a cornercorner with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Li site, Li(3) is bonded to one F(3), one F(7), one F(8), and one F(9) atom to form LiF4 tetrahedra that share corners with three equivalent Mn(2)F6 octahedra, corners with two equivalent Mn(3)F6 pentagonal pyramids,  a cornercorner with one Li(1)F4 tetrahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-66°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one F(1), one F(3), one F(8), one F(9), and two equivalent F(4) atoms. In the second Mn site, Mn(2) is bonded to one F(2), one F(4), one F(5), one F(8), and two equivalent F(3) atoms to form MnF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)F4 tetrahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Mn(3)F6 pentagonal pyramids. In the third Mn site, Mn(3) is bonded to one F(2), one F(6), one F(7), one F(8), and two equivalent F(5) atoms to form distorted MnF6 pentagonal pyramids that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, edges with two equivalent Mn(2)F6 octahedra, and  an edgeedge with one Mn(3)F6 pentagonal pyramid. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one Mn(3) atom. In the third F site, F(3) is bonded to one Li(3), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the fourth F site, F(4) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the fifth F site, F(5) is bonded to one Li(2), one Mn(2), and two equivalent Mn(3) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(3) atom. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one Mn(3) atom. In the eighth F site, F(8) is bonded to one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the ninth F site, F(9) is bonded in a T-shaped geometry to one Li(1), one Li(3), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.578
_cell_length_b   6.763
_cell_length_c   8.926
_cell_angle_alpha   90.566
_cell_angle_beta   107.658
_cell_angle_gamma   98.917
_symmetry_Int_Tables_number   1
_cell_volume   373.182
_cell_formula_units_Z   6
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  0.652  0.561  0.262  1.0
  Li  Li1  1  0.778  0.696  0.982  1.0
  Li  Li2  1  0.977  0.102  0.700  1.0
  Li  Li3  1  0.023  0.898  0.300  1.0
  Li  Li4  1  0.222  0.304  0.018  1.0
  Li  Li5  1  0.348  0.439  0.738  1.0
  Mn  Mn6  1  0.788  0.638  0.594  1.0
  Mn  Mn7  1  0.579  0.073  0.335  1.0
  Mn  Mn8  1  0.273  0.800  0.998  1.0
  Mn  Mn9  1  0.727  0.200  0.002  1.0
  Mn  Mn10  1  0.421  0.927  0.665  1.0
  Mn  Mn11  1  0.212  0.362  0.406  1.0
  F  F12  1  0.169  0.415  0.186  1.0
  F  F13  1  0.504  0.779  0.234  1.0
  F  F14  1  0.704  0.952  0.571  1.0
  F  F15  1  0.586  0.381  0.416  1.0
  F  F16  1  0.420  0.119  0.087  1.0
  F  F17  1  0.709  0.475  0.090  1.0
  F  F18  1  0.956  0.164  0.894  1.0
  F  F19  1  0.139  0.880  0.738  1.0
  F  F20  1  0.922  0.690  0.415  1.0
  F  F21  1  0.078  0.310  0.585  1.0
  F  F22  1  0.861  0.120  0.262  1.0
  F  F23  1  0.044  0.836  0.106  1.0
  F  F24  1  0.291  0.525  0.910  1.0
  F  F25  1  0.580  0.881  0.913  1.0
  F  F26  1  0.414  0.619  0.584  1.0
  F  F27  1  0.296  0.048  0.429  1.0
  F  F28  1  0.496  0.221  0.766  1.0
  F  F29  1  0.831  0.585  0.814  1.0
[/CIF]
.
The material structure described by LiMnF3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(4), one F(6), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with two equivalent Mn(3)F6 pentagonal pyramids,  a cornercorner with one Li(2)F4 tetrahedra, and  a cornercorner with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-72°. In the second Li site, Li(2) is bonded to one F(1), one F(5), one F(6), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with four equivalent Mn(3)F6 pentagonal pyramids,  a cornercorner with one Li(1)F4 tetrahedra, and  a cornercorner with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third Li site, Li(3) is bonded to one F(3), one F(7), one F(8), and one F(9) atom to form LiF4 tetrahedra that share corners with three equivalent Mn(2)F6 octahedra, corners with two equivalent Mn(3)F6 pentagonal pyramids,  a cornercorner with one Li(1)F4 tetrahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-66°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one F(1), one F(3), one F(8), one F(9), and two equivalent F(4) atoms. In the second Mn site, Mn(2) is bonded to one F(2), one F(4), one F(5), one F(8), and two equivalent F(3) atoms to form MnF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(3)F4 tetrahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Mn(3)F6 pentagonal pyramids. In the third Mn site, Mn(3) is bonded to one F(2), one F(6), one F(7), one F(8), and two equivalent F(5) atoms to form distorted MnF6 pentagonal pyramids that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, edges with two equivalent Mn(2)F6 octahedra, and  an edgeedge with one Mn(3)F6 pentagonal pyramid. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one Mn(3) atom. In the third F site, F(3) is bonded to one Li(3), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the fourth F site, F(4) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the fifth F site, F(5) is bonded to one Li(2), one Mn(2), and two equivalent Mn(3) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Mn(3) atom. In the seventh F site, F(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(3), and one Mn(3) atom. In the eighth F site, F(8) is bonded to one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the ninth F site, F(9) is bonded in a T-shaped geometry to one Li(1), one Li(3), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.578
_cell_length_b   6.763
_cell_length_c   8.926
_cell_angle_alpha   90.566
_cell_angle_beta   107.658
_cell_angle_gamma   98.917
_symmetry_Int_Tables_number   1
_cell_volume   373.182
_cell_formula_units_Z   6
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  0.652  0.561  0.262  1.0
  Li  Li1  1  0.778  0.696  0.982  1.0
  Li  Li2  1  0.977  0.102  0.700  1.0
  Li  Li3  1  0.023  0.898  0.300  1.0
  Li  Li4  1  0.222  0.304  0.018  1.0
  Li  Li5  1  0.348  0.439  0.738  1.0
  Mn  Mn6  1  0.788  0.638  0.594  1.0
  Mn  Mn7  1  0.579  0.073  0.335  1.0
  Mn  Mn8  1  0.273  0.800  0.998  1.0
  Mn  Mn9  1  0.727  0.200  0.002  1.0
  Mn  Mn10  1  0.421  0.927  0.665  1.0
  Mn  Mn11  1  0.212  0.362  0.406  1.0
  F  F12  1  0.169  0.415  0.186  1.0
  F  F13  1  0.504  0.779  0.234  1.0
  F  F14  1  0.704  0.952  0.571  1.0
  F  F15  1  0.586  0.381  0.416  1.0
  F  F16  1  0.420  0.119  0.087  1.0
  F  F17  1  0.709  0.475  0.090  1.0
  F  F18  1  0.956  0.164  0.894  1.0
  F  F19  1  0.139  0.880  0.738  1.0
  F  F20  1  0.922  0.690  0.415  1.0
  F  F21  1  0.078  0.310  0.585  1.0
  F  F22  1  0.861  0.120  0.262  1.0
  F  F23  1  0.044  0.836  0.106  1.0
  F  F24  1  0.291  0.525  0.910  1.0
  F  F25  1  0.580  0.881  0.913  1.0
  F  F26  1  0.414  0.619  0.584  1.0
  F  F27  1  0.296  0.048  0.429  1.0
  F  F28  1  0.496  0.221  0.766  1.0
  F  F29  1  0.831  0.585  0.814  1.0
[/CIF]
.