The compound described by Li3MnF5 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(3), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with three equivalent Li(3)F6 octahedra, and  a faceface with one Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(3), and one F(5) atom. In the third Li site, Li(3) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with three equivalent Mn(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, corners with six equivalent Li(3)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(3), and one Mn(2) atom to form FLi3Mn trigonal pyramids that share corners with three equivalent F(2)Li4Mn trigonal bipyramids,  a cornercorner with one F(1)Li3Mn trigonal pyramid, corners with three equivalent F(3)Li3Mn trigonal pyramids,  an edgeedge with one F(1)Li3Mn trigonal pyramid, and  an edgeedge with one F(3)Li3Mn trigonal pyramid. In the second F site, F(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Mn(1) atom to form distorted FLi4Mn trigonal bipyramids that share  a cornercorner with one F(2)Li4Mn trigonal bipyramid, corners with two equivalent F(3)Li3Mn trigonal pyramids, corners with three equivalent F(1)Li3Mn trigonal pyramids,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and  an edgeedge with one F(3)Li3Mn trigonal pyramid. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), and one Mn(2) atom to form FLi3Mn trigonal pyramids that share corners with two equivalent F(2)Li4Mn trigonal bipyramids,  a cornercorner with one F(3)Li3Mn trigonal pyramid, corners with three equivalent F(1)Li3Mn trigonal pyramids,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and  an edgeedge with one F(1)Li3Mn trigonal pyramid. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(1), and one Mn(1) atom. In the fifth F site, F(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li3MnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.160
_cell_length_b   5.767
_cell_length_c   7.860
_cell_angle_alpha   96.059
_cell_angle_beta   108.008
_cell_angle_gamma   113.807
_symmetry_Int_Tables_number   1
_cell_volume   196.229
_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  0.686  0.457  0.913  1.0
  Li  Li1  1  0.344  0.969  0.712  1.0
  Li  Li2  1  0.942  0.560  0.302  1.0
  Li  Li3  1  0.058  0.440  0.698  1.0
  Li  Li4  1  0.656  0.031  0.288  1.0
  Li  Li5  1  0.314  0.543  0.087  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.964  0.710  0.543  1.0
  F  F9  1  0.756  0.741  0.136  1.0
  F  F10  1  0.628  0.270  0.672  1.0
  F  F11  1  0.865  0.281  0.068  1.0
  F  F12  1  0.439  0.253  0.242  1.0
  F  F13  1  0.135  0.719  0.932  1.0
  F  F14  1  0.372  0.730  0.328  1.0
  F  F15  1  0.244  0.259  0.864  1.0
  F  F16  1  0.036  0.290  0.457  1.0
  F  F17  1  0.561  0.747  0.758  1.0
[/CIF]
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The compound described by Li3MnF5 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(3), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with three equivalent Li(3)F6 octahedra, and  a faceface with one Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(1), one F(2), one F(3), and one F(5) atom. In the third Li site, Li(3) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with three equivalent Mn(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra, edges with two equivalent Mn(2)F6 octahedra, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent F(2), two equivalent F(4), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, corners with six equivalent Li(3)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the second Mn site, Mn(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(5) atoms to form MnF6 octahedra that share corners with two equivalent Mn(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are five inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(3), and one Mn(2) atom to form FLi3Mn trigonal pyramids that share corners with three equivalent F(2)Li4Mn trigonal bipyramids,  a cornercorner with one F(1)Li3Mn trigonal pyramid, corners with three equivalent F(3)Li3Mn trigonal pyramids,  an edgeedge with one F(1)Li3Mn trigonal pyramid, and  an edgeedge with one F(3)Li3Mn trigonal pyramid. In the second F site, F(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Mn(1) atom to form distorted FLi4Mn trigonal bipyramids that share  a cornercorner with one F(2)Li4Mn trigonal bipyramid, corners with two equivalent F(3)Li3Mn trigonal pyramids, corners with three equivalent F(1)Li3Mn trigonal pyramids,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and  an edgeedge with one F(3)Li3Mn trigonal pyramid. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), and one Mn(2) atom to form FLi3Mn trigonal pyramids that share corners with two equivalent F(2)Li4Mn trigonal bipyramids,  a cornercorner with one F(3)Li3Mn trigonal pyramid, corners with three equivalent F(1)Li3Mn trigonal pyramids,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and  an edgeedge with one F(1)Li3Mn trigonal pyramid. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(1), and one Mn(1) atom. In the fifth F site, F(5) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li3MnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.160
_cell_length_b   5.767
_cell_length_c   7.860
_cell_angle_alpha   96.059
_cell_angle_beta   108.008
_cell_angle_gamma   113.807
_symmetry_Int_Tables_number   1
_cell_volume   196.229
_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  0.686  0.457  0.913  1.0
  Li  Li1  1  0.344  0.969  0.712  1.0
  Li  Li2  1  0.942  0.560  0.302  1.0
  Li  Li3  1  0.058  0.440  0.698  1.0
  Li  Li4  1  0.656  0.031  0.288  1.0
  Li  Li5  1  0.314  0.543  0.087  1.0
  Mn  Mn6  1  0.000  0.000  0.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.964  0.710  0.543  1.0
  F  F9  1  0.756  0.741  0.136  1.0
  F  F10  1  0.628  0.270  0.672  1.0
  F  F11  1  0.865  0.281  0.068  1.0
  F  F12  1  0.439  0.253  0.242  1.0
  F  F13  1  0.135  0.719  0.932  1.0
  F  F14  1  0.372  0.730  0.328  1.0
  F  F15  1  0.244  0.259  0.864  1.0
  F  F16  1  0.036  0.290  0.457  1.0
  F  F17  1  0.561  0.747  0.758  1.0
[/CIF]
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