The material structure described by Li3MnOF4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(4), and two equivalent F(3) atoms to form LiOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(2)OF4 trigonal bipyramid, corners with two equivalent Li(1)OF4 trigonal bipyramids,  a cornercorner with one Li(3)OF4 trigonal pyramid, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(2)OF4 trigonal bipyramids, and edges with two equivalent Li(3)OF4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 11-53°. In the second Li site, Li(2) is bonded to one O(1), one F(2), one F(3), and two equivalent F(1) atoms to form distorted LiOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(1)OF4 trigonal bipyramid, corners with two equivalent Li(2)OF4 trigonal bipyramids,  a cornercorner with one Li(3)OF4 trigonal pyramid, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(1)OF4 trigonal bipyramids, and  an edgeedge with one Li(3)OF4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-57°. In the third Li site, Li(3) is bonded to one O(1), one F(2), one F(3), and two equivalent F(4) atoms to form distorted LiOF4 trigonal pyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid, corners with two equivalent Li(3)OF4 trigonal pyramids, edges with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(2)OF4 trigonal bipyramid, and edges with two equivalent Li(1)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-66°. Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Li(1)OF4 trigonal bipyramids, corners with two equivalent Li(2)OF4 trigonal bipyramids, corners with two equivalent Li(3)OF4 trigonal pyramids, edges with two equivalent Li(1)OF4 trigonal bipyramids, edges with two equivalent Li(2)OF4 trigonal bipyramids, and edges with two equivalent Li(3)OF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 24°. O(1) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mn(1) atoms to form distorted OLi3Mn2 trigonal bipyramids that share corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with two equivalent F(3)Li4Mn trigonal bipyramids, and edges with two equivalent F(3)Li4Mn trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Mn(1) atom. In the third F site, F(3) 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 corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with two equivalent F(3)Li4Mn trigonal bipyramids, and edges with two equivalent O(1)Li3Mn2 trigonal bipyramids. In the fourth F site, F(4) is bonded in a distorted square co-planar geometry to one Li(1), two equivalent Li(3), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li3MnOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.739
_cell_length_b   5.460
_cell_length_c   5.495
_cell_angle_alpha   84.705
_cell_angle_beta   70.111
_cell_angle_gamma   69.992
_symmetry_Int_Tables_number   1
_cell_volume   99.077
_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  0.082  0.189  0.647  1.0
  F  F1  1  0.305  0.657  0.732  1.0
  F  F2  1  0.687  0.344  0.283  1.0
  F  F3  1  0.986  0.750  0.278  1.0
  Li  Li4  1  0.194  0.338  0.274  1.0
  Li  Li5  1  0.514  0.296  0.676  1.0
  Li  Li6  1  0.446  0.732  0.376  1.0
  Mn  Mn7  1  0.025  0.978  0.971  1.0
  O  O8  1  0.473  0.048  0.006  1.0
[/CIF]
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The material structure described by Li3MnOF4 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(1), one F(4), and two equivalent F(3) atoms to form LiOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(2)OF4 trigonal bipyramid, corners with two equivalent Li(1)OF4 trigonal bipyramids,  a cornercorner with one Li(3)OF4 trigonal pyramid, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(2)OF4 trigonal bipyramids, and edges with two equivalent Li(3)OF4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 11-53°. In the second Li site, Li(2) is bonded to one O(1), one F(2), one F(3), and two equivalent F(1) atoms to form distorted LiOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(1)OF4 trigonal bipyramid, corners with two equivalent Li(2)OF4 trigonal bipyramids,  a cornercorner with one Li(3)OF4 trigonal pyramid, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Li(1)OF4 trigonal bipyramids, and  an edgeedge with one Li(3)OF4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-57°. In the third Li site, Li(3) is bonded to one O(1), one F(2), one F(3), and two equivalent F(4) atoms to form distorted LiOF4 trigonal pyramids that share corners with two equivalent Mn(1)O2F4 octahedra,  a cornercorner with one Li(1)OF4 trigonal bipyramid,  a cornercorner with one Li(2)OF4 trigonal bipyramid, corners with two equivalent Li(3)OF4 trigonal pyramids, edges with two equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Li(2)OF4 trigonal bipyramid, and edges with two equivalent Li(1)OF4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-66°. Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(4) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Li(1)OF4 trigonal bipyramids, corners with two equivalent Li(2)OF4 trigonal bipyramids, corners with two equivalent Li(3)OF4 trigonal pyramids, edges with two equivalent Li(1)OF4 trigonal bipyramids, edges with two equivalent Li(2)OF4 trigonal bipyramids, and edges with two equivalent Li(3)OF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 24°. O(1) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mn(1) atoms to form distorted OLi3Mn2 trigonal bipyramids that share corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with two equivalent F(3)Li4Mn trigonal bipyramids, and edges with two equivalent F(3)Li4Mn trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one Mn(1) atom. In the third F site, F(3) 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 corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with two equivalent F(3)Li4Mn trigonal bipyramids, and edges with two equivalent O(1)Li3Mn2 trigonal bipyramids. In the fourth F site, F(4) is bonded in a distorted square co-planar geometry to one Li(1), two equivalent Li(3), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li3MnOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.739
_cell_length_b   5.460
_cell_length_c   5.495
_cell_angle_alpha   84.705
_cell_angle_beta   70.111
_cell_angle_gamma   69.992
_symmetry_Int_Tables_number   1
_cell_volume   99.077
_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  0.082  0.189  0.647  1.0
  F  F1  1  0.305  0.657  0.732  1.0
  F  F2  1  0.687  0.344  0.283  1.0
  F  F3  1  0.986  0.750  0.278  1.0
  Li  Li4  1  0.194  0.338  0.274  1.0
  Li  Li5  1  0.514  0.296  0.676  1.0
  Li  Li6  1  0.446  0.732  0.376  1.0
  Mn  Mn7  1  0.025  0.978  0.971  1.0
  O  O8  1  0.473  0.048  0.006  1.0
[/CIF]
.