The material described by Li3MnF6 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(6), two equivalent F(2), and two equivalent F(5) atoms. In the second Li site, Li(2) is bonded to one F(2), one F(3), two equivalent F(4), and two equivalent F(6) atoms to form distorted LiF6 pentagonal pyramids that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Li(2)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 38-44°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(4), one F(5), two equivalent F(1), and two equivalent F(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(3), two equivalent F(5), and two equivalent F(6) atoms to form MnF6 octahedra that share corners with two equivalent Li(2)F6 pentagonal pyramids and edges with two equivalent Li(2)F6 pentagonal pyramids. 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 MnF6 octahedra that share corners with two equivalent Li(2)F6 pentagonal pyramids and edges with two equivalent Li(2)F6 pentagonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(3), and one Mn(2) atom. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi3Mn trigonal pyramids. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(2), two equivalent Li(3), and one Mn(1) atom. In the fourth F site, F(4) is bonded to one Li(3), two equivalent Li(2), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(3), two equivalent Li(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi3Mn tetrahedra. In the sixth F site, F(6) is bonded to one Li(1), two equivalent Li(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi3Mn tetrahedra. is represented by the CIF file [CIF]
data_Li3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.907
_cell_length_b   6.113
_cell_length_c   6.172
_cell_angle_alpha   90.909
_cell_angle_beta   90.158
_cell_angle_gamma   91.805
_symmetry_Int_Tables_number   1
_cell_volume   222.718
_cell_formula_units_Z   2
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  0.248  0.049  0.542  1.0
  Li  Li1  1  0.938  0.443  0.768  1.0
  Li  Li2  1  0.444  0.740  0.934  1.0
  Li  Li3  1  0.556  0.260  0.066  1.0
  Li  Li4  1  0.062  0.557  0.232  1.0
  Li  Li5  1  0.752  0.951  0.458  1.0
  Mn  Mn6  1  0.500  0.500  0.500  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.299  0.080  0.937  1.0
  F  F9  1  0.928  0.085  0.696  1.0
  F  F10  1  0.595  0.451  0.806  1.0
  F  F11  1  0.083  0.694  0.921  1.0
  F  F12  1  0.547  0.191  0.394  1.0
  F  F13  1  0.200  0.407  0.552  1.0
  F  F14  1  0.800  0.593  0.448  1.0
  F  F15  1  0.453  0.809  0.606  1.0
  F  F16  1  0.917  0.306  0.079  1.0
  F  F17  1  0.405  0.549  0.194  1.0
  F  F18  1  0.072  0.915  0.304  1.0
  F  F19  1  0.701  0.920  0.063  1.0
[/CIF]
.
The material described by Li3MnF6 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(6), two equivalent F(2), and two equivalent F(5) atoms. In the second Li site, Li(2) is bonded to one F(2), one F(3), two equivalent F(4), and two equivalent F(6) atoms to form distorted LiF6 pentagonal pyramids that share  a cornercorner with one Mn(1)F6 octahedra,  a cornercorner with one Mn(2)F6 octahedra,  an edgeedge with one Mn(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Li(2)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 38-44°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(4), one F(5), two equivalent F(1), and two equivalent F(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(3), two equivalent F(5), and two equivalent F(6) atoms to form MnF6 octahedra that share corners with two equivalent Li(2)F6 pentagonal pyramids and edges with two equivalent Li(2)F6 pentagonal pyramids. 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 MnF6 octahedra that share corners with two equivalent Li(2)F6 pentagonal pyramids and edges with two equivalent Li(2)F6 pentagonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(3), and one Mn(2) atom. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi3Mn trigonal pyramids. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(2), two equivalent Li(3), and one Mn(1) atom. In the fourth F site, F(4) is bonded to one Li(3), two equivalent Li(2), and one Mn(2) atom to form a mixture of corner and edge-sharing FLi3Mn trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(3), two equivalent Li(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi3Mn tetrahedra. In the sixth F site, F(6) is bonded to one Li(1), two equivalent Li(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi3Mn tetrahedra. is represented by the CIF file [CIF]
data_Li3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.907
_cell_length_b   6.113
_cell_length_c   6.172
_cell_angle_alpha   90.909
_cell_angle_beta   90.158
_cell_angle_gamma   91.805
_symmetry_Int_Tables_number   1
_cell_volume   222.718
_cell_formula_units_Z   2
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  0.248  0.049  0.542  1.0
  Li  Li1  1  0.938  0.443  0.768  1.0
  Li  Li2  1  0.444  0.740  0.934  1.0
  Li  Li3  1  0.556  0.260  0.066  1.0
  Li  Li4  1  0.062  0.557  0.232  1.0
  Li  Li5  1  0.752  0.951  0.458  1.0
  Mn  Mn6  1  0.500  0.500  0.500  1.0
  Mn  Mn7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.299  0.080  0.937  1.0
  F  F9  1  0.928  0.085  0.696  1.0
  F  F10  1  0.595  0.451  0.806  1.0
  F  F11  1  0.083  0.694  0.921  1.0
  F  F12  1  0.547  0.191  0.394  1.0
  F  F13  1  0.200  0.407  0.552  1.0
  F  F14  1  0.800  0.593  0.448  1.0
  F  F15  1  0.453  0.809  0.606  1.0
  F  F16  1  0.917  0.306  0.079  1.0
  F  F17  1  0.405  0.549  0.194  1.0
  F  F18  1  0.072  0.915  0.304  1.0
  F  F19  1  0.701  0.920  0.063  1.0
[/CIF]
.