The compound described by Li4MnOF5 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(3), one F(5), and two equivalent F(4) atoms to form distorted LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra,  a cornercorner with one Li(3)OF4 trigonal bipyramid, corners with two equivalent Li(4)OF4 trigonal bipyramids, edges with two equivalent Li(2)OF5 octahedra, edges with three equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(3)OF4 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-32°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form distorted LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra,  a cornercorner with one Li(4)OF4 trigonal bipyramid, corners with two equivalent Li(3)OF4 trigonal bipyramids, edges with two equivalent Li(1)OF5 octahedra, edges with three equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(3)OF4 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-31°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(3), and two equivalent F(2) atoms to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Mn(1)O2F4 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF4 trigonal bipyramids, corners with two equivalent Li(4)OF4 trigonal bipyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(4)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-73°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), one F(2), and two equivalent F(3) atoms to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Mn(1)O2F4 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF4 trigonal bipyramids, corners with two equivalent Li(4)OF4 trigonal bipyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(3)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-73°. Mn(1) is bonded to two equivalent O(1), one F(2), one F(3), one F(4), and one F(5) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid, edges with three equivalent Li(1)OF5 octahedra, edges with three equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)OF4 trigonal bipyramids, and edges with two equivalent Li(4)OF4 trigonal bipyramids. The corner-sharing octahedra are not tilted. O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent F(2)Li4Mn trigonal bipyramids, corners with two equivalent F(3)Li4Mn trigonal bipyramids,  a cornercorner with one F(4)Li3Mn trigonal pyramid,  a cornercorner with one F(5)Li3Mn trigonal pyramid, edges with two equivalent F(2)Li4Mn trigonal bipyramids, edges with two equivalent F(3)Li4Mn trigonal bipyramids, edges with two equivalent F(4)Li3Mn trigonal pyramids, and edges with two equivalent F(5)Li3Mn trigonal pyramids. The corner-sharing octahedra are not tilted. There are five inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. In the second F site, F(2) is bonded to one Li(2), one Li(4), two equivalent Li(3), and one Mn(1) atom to form FLi4Mn trigonal bipyramids that share corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one F(3)Li4Mn trigonal bipyramid, corners with two equivalent F(2)Li4Mn trigonal bipyramids, corners with three equivalent F(5)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent F(3)Li4Mn trigonal bipyramids, and  an edgeedge with one F(4)Li3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 7-16°. In the third F site, F(3) is bonded to one Li(1), one Li(3), two equivalent Li(4), and one Mn(1) atom to form FLi4Mn trigonal bipyramids that share corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one F(2)Li4Mn trigonal bipyramid, corners with two equivalent F(3)Li4Mn trigonal bipyramids, corners with three equivalent F(4)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn trigonal bipyramids, and  an edgeedge with one F(5)Li3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 8-16°. In the fourth F site, F(4) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form distorted FLi3Mn trigonal pyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with three equivalent F(3)Li4Mn trigonal bipyramids,  a cornercorner with one F(5)Li3Mn trigonal pyramid, corners with two equivalent F(4)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and edges with two equivalent F(5)Li3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 88°. In the fifth F site, F(5) is bonded to one Li(1), two equivalent Li(2), and one Mn(1) atom to form distorted FLi3Mn trigonal pyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with three equivalent F(2)Li4Mn trigonal bipyramids,  a cornercorner with one F(4)Li3Mn trigonal pyramid, corners with two equivalent F(5)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one F(3)Li4Mn trigonal bipyramid, and edges with two equivalent F(4)Li3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 89°. is represented by the CIF file [CIF]
data_Li4MnOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.763
_cell_length_b   5.378
_cell_length_c   6.444
_cell_angle_alpha   111.288
_cell_angle_beta   90.027
_cell_angle_gamma   110.443
_symmetry_Int_Tables_number   1
_cell_volume   112.647
_cell_formula_units_Z   1
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
  F  F0  1  0.500  0.003  0.002  1.0
  F  F1  1  0.190  0.381  0.828  1.0
  F  F2  1  0.812  0.625  0.177  1.0
  F  F3  1  0.150  0.301  0.380  1.0
  F  F4  1  0.852  0.705  0.626  1.0
  Li  Li5  1  0.658  0.317  0.303  1.0
  Li  Li6  1  0.344  0.689  0.701  1.0
  Li  Li7  1  0.645  0.290  0.881  1.0
  Li  Li8  1  0.358  0.717  0.123  1.0
  Mn  Mn9  1  0.001  0.003  0.503  1.0
  O  O10  1  0.501  0.004  0.503  1.0
[/CIF]
.
The compound described by Li4MnOF5 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(3), one F(5), and two equivalent F(4) atoms to form distorted LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra,  a cornercorner with one Li(3)OF4 trigonal bipyramid, corners with two equivalent Li(4)OF4 trigonal bipyramids, edges with two equivalent Li(2)OF5 octahedra, edges with three equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(3)OF4 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-32°. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(5) atoms to form distorted LiOF5 octahedra that share corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(2)OF5 octahedra,  a cornercorner with one Li(4)OF4 trigonal bipyramid, corners with two equivalent Li(3)OF4 trigonal bipyramids, edges with two equivalent Li(1)OF5 octahedra, edges with three equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(3)OF4 trigonal bipyramid, and  an edgeedge with one Li(4)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-31°. In the third Li site, Li(3) is bonded to one O(1), one F(1), one F(3), and two equivalent F(2) atoms to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Li(1)OF5 octahedra,  a cornercorner with one Mn(1)O2F4 octahedra, corners with two equivalent Li(2)OF5 octahedra, corners with two equivalent Li(3)OF4 trigonal bipyramids, corners with two equivalent Li(4)OF4 trigonal bipyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(4)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-73°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), one F(2), and two equivalent F(3) atoms to form distorted LiOF4 trigonal bipyramids that share  a cornercorner with one Li(2)OF5 octahedra,  a cornercorner with one Mn(1)O2F4 octahedra, corners with two equivalent Li(1)OF5 octahedra, corners with two equivalent Li(3)OF4 trigonal bipyramids, corners with two equivalent Li(4)OF4 trigonal bipyramids,  an edgeedge with one Li(1)OF5 octahedra,  an edgeedge with one Li(2)OF5 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(3)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-73°. Mn(1) is bonded to two equivalent O(1), one F(2), one F(3), one F(4), and one F(5) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(3)OF4 trigonal bipyramid,  a cornercorner with one Li(4)OF4 trigonal bipyramid, edges with three equivalent Li(1)OF5 octahedra, edges with three equivalent Li(2)OF5 octahedra, edges with two equivalent Li(3)OF4 trigonal bipyramids, and edges with two equivalent Li(4)OF4 trigonal bipyramids. The corner-sharing octahedra are not tilted. O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), and two equivalent Mn(1) atoms to form distorted OLi4Mn2 octahedra that share corners with two equivalent O(1)Li4Mn2 octahedra, corners with two equivalent F(2)Li4Mn trigonal bipyramids, corners with two equivalent F(3)Li4Mn trigonal bipyramids,  a cornercorner with one F(4)Li3Mn trigonal pyramid,  a cornercorner with one F(5)Li3Mn trigonal pyramid, edges with two equivalent F(2)Li4Mn trigonal bipyramids, edges with two equivalent F(3)Li4Mn trigonal bipyramids, edges with two equivalent F(4)Li3Mn trigonal pyramids, and edges with two equivalent F(5)Li3Mn trigonal pyramids. The corner-sharing octahedra are not tilted. There are five inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. In the second F site, F(2) is bonded to one Li(2), one Li(4), two equivalent Li(3), and one Mn(1) atom to form FLi4Mn trigonal bipyramids that share corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one F(3)Li4Mn trigonal bipyramid, corners with two equivalent F(2)Li4Mn trigonal bipyramids, corners with three equivalent F(5)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent F(3)Li4Mn trigonal bipyramids, and  an edgeedge with one F(4)Li3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 7-16°. In the third F site, F(3) is bonded to one Li(1), one Li(3), two equivalent Li(4), and one Mn(1) atom to form FLi4Mn trigonal bipyramids that share corners with two equivalent O(1)Li4Mn2 octahedra,  a cornercorner with one F(2)Li4Mn trigonal bipyramid, corners with two equivalent F(3)Li4Mn trigonal bipyramids, corners with three equivalent F(4)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn trigonal bipyramids, and  an edgeedge with one F(5)Li3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 8-16°. In the fourth F site, F(4) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form distorted FLi3Mn trigonal pyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with three equivalent F(3)Li4Mn trigonal bipyramids,  a cornercorner with one F(5)Li3Mn trigonal pyramid, corners with two equivalent F(4)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and edges with two equivalent F(5)Li3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 88°. In the fifth F site, F(5) is bonded to one Li(1), two equivalent Li(2), and one Mn(1) atom to form distorted FLi3Mn trigonal pyramids that share  a cornercorner with one O(1)Li4Mn2 octahedra, corners with three equivalent F(2)Li4Mn trigonal bipyramids,  a cornercorner with one F(4)Li3Mn trigonal pyramid, corners with two equivalent F(5)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one F(3)Li4Mn trigonal bipyramid, and edges with two equivalent F(4)Li3Mn trigonal pyramids. The corner-sharing octahedral tilt angles are 89°. is represented by the CIF file [CIF]
data_Li4MnOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.763
_cell_length_b   5.378
_cell_length_c   6.444
_cell_angle_alpha   111.288
_cell_angle_beta   90.027
_cell_angle_gamma   110.443
_symmetry_Int_Tables_number   1
_cell_volume   112.647
_cell_formula_units_Z   1
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
  F  F0  1  0.500  0.003  0.002  1.0
  F  F1  1  0.190  0.381  0.828  1.0
  F  F2  1  0.812  0.625  0.177  1.0
  F  F3  1  0.150  0.301  0.380  1.0
  F  F4  1  0.852  0.705  0.626  1.0
  Li  Li5  1  0.658  0.317  0.303  1.0
  Li  Li6  1  0.344  0.689  0.701  1.0
  Li  Li7  1  0.645  0.290  0.881  1.0
  Li  Li8  1  0.358  0.717  0.123  1.0
  Mn  Mn9  1  0.001  0.003  0.503  1.0
  O  O10  1  0.501  0.004  0.503  1.0
[/CIF]
.