The material structure described by Li2MnOF3 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(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with three equivalent Li(3)F4 trigonal pyramids, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and  a faceface with one Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Li site, Li(2) is bonded to two equivalent O(1), one F(2), one F(5), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with three equivalent Li(3)F4 trigonal pyramids, edges with two equivalent Mn(1)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the third Li site, Li(3) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Mn(2)O2F4 octahedra, corners with three equivalent Li(2)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, and corners with six equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-80°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with three equivalent Li(3)F4 trigonal pyramids, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(1), one F(2), one F(4), and one F(5) atom to form distorted MnO2F4 octahedra that share corners with four equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(1)O2F4 octahedra, corners with two equivalent Li(3)F4 trigonal pyramids, and faces with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-54°. O(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form OLi2Mn2 trigonal pyramids that share  a cornercorner with one F(2)Li4Mn trigonal bipyramid,  a cornercorner with one O(1)Li2Mn2 trigonal pyramid, corners with five equivalent F(3)Li3Mn trigonal pyramids,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and  an edgeedge with one O(1)Li2Mn2 trigonal pyramid. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Mn(2) atom to form distorted FLi4Mn trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2 trigonal pyramids, corners with two equivalent F(3)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li2Mn2 trigonal pyramids, and edges with two equivalent F(3)Li3Mn trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), and one Mn(1) atom to form FLi3Mn trigonal pyramids that share  a cornercorner with one F(2)Li4Mn trigonal bipyramid,  a cornercorner with one F(3)Li3Mn trigonal pyramid, corners with five equivalent O(1)Li2Mn2 trigonal pyramids,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and  an edgeedge with one F(3)Li3Mn trigonal pyramid. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.724
_cell_length_b   5.724
_cell_length_c   5.861
_cell_angle_alpha   63.102
_cell_angle_beta   82.057
_cell_angle_gamma   113.281
_symmetry_Int_Tables_number   1
_cell_volume   145.063
_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  0.476  0.976  0.505  1.0
  Li  Li1  1  0.509  0.501  0.491  1.0
  Li  Li2  1  0.889  0.748  0.863  1.0
  Li  Li3  1  0.019  0.519  0.505  1.0
  Mn  Mn4  1  0.510  0.988  0.001  1.0
  Mn  Mn5  1  0.041  0.275  0.184  1.0
  O  O6  1  0.715  0.963  0.229  1.0
  O  O7  1  0.309  0.556  0.229  1.0
  F  F8  1  0.797  0.038  0.664  1.0
  F  F9  1  0.803  0.460  0.238  1.0
  F  F10  1  0.709  0.440  0.767  1.0
  F  F11  1  0.293  0.024  0.767  1.0
  F  F12  1  0.209  0.996  0.295  1.0
  F  F13  1  0.221  0.517  0.762  1.0
[/CIF]
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The material structure described by Li2MnOF3 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(2), one F(3), one F(4), and one F(5) atom to form LiOF5 octahedra that share corners with two equivalent Mn(2)O2F4 octahedra, corners with three equivalent Li(3)F4 trigonal pyramids, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and  a faceface with one Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Li site, Li(2) is bonded to two equivalent O(1), one F(2), one F(5), and two equivalent F(3) atoms to form LiO2F4 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with three equivalent Li(3)F4 trigonal pyramids, edges with two equivalent Mn(1)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the third Li site, Li(3) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent Mn(2)O2F4 octahedra, corners with three equivalent Li(2)O2F4 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, and corners with six equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 50-80°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), one F(1), one F(4), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with three equivalent Li(3)F4 trigonal pyramids, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 29-53°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(1), one F(2), one F(4), and one F(5) atom to form distorted MnO2F4 octahedra that share corners with four equivalent Li(2)O2F4 octahedra, corners with four equivalent Li(1)OF5 octahedra, corners with four equivalent Mn(1)O2F4 octahedra, corners with two equivalent Li(3)F4 trigonal pyramids, and faces with two equivalent Li(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-54°. O(1) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom to form OLi2Mn2 trigonal pyramids that share  a cornercorner with one F(2)Li4Mn trigonal bipyramid,  a cornercorner with one O(1)Li2Mn2 trigonal pyramid, corners with five equivalent F(3)Li3Mn trigonal pyramids,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and  an edgeedge with one O(1)Li2Mn2 trigonal pyramid. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(3), two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and one Mn(2) atom to form distorted FLi4Mn trigonal bipyramids that share corners with two equivalent O(1)Li2Mn2 trigonal pyramids, corners with two equivalent F(3)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li2Mn2 trigonal pyramids, and edges with two equivalent F(3)Li3Mn trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), and one Mn(1) atom to form FLi3Mn trigonal pyramids that share  a cornercorner with one F(2)Li4Mn trigonal bipyramid,  a cornercorner with one F(3)Li3Mn trigonal pyramid, corners with five equivalent O(1)Li2Mn2 trigonal pyramids,  an edgeedge with one F(2)Li4Mn trigonal bipyramid, and  an edgeedge with one F(3)Li3Mn trigonal pyramid. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.724
_cell_length_b   5.724
_cell_length_c   5.861
_cell_angle_alpha   63.102
_cell_angle_beta   82.057
_cell_angle_gamma   113.281
_symmetry_Int_Tables_number   1
_cell_volume   145.063
_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  0.476  0.976  0.505  1.0
  Li  Li1  1  0.509  0.501  0.491  1.0
  Li  Li2  1  0.889  0.748  0.863  1.0
  Li  Li3  1  0.019  0.519  0.505  1.0
  Mn  Mn4  1  0.510  0.988  0.001  1.0
  Mn  Mn5  1  0.041  0.275  0.184  1.0
  O  O6  1  0.715  0.963  0.229  1.0
  O  O7  1  0.309  0.556  0.229  1.0
  F  F8  1  0.797  0.038  0.664  1.0
  F  F9  1  0.803  0.460  0.238  1.0
  F  F10  1  0.709  0.440  0.767  1.0
  F  F11  1  0.293  0.024  0.767  1.0
  F  F12  1  0.209  0.996  0.295  1.0
  F  F13  1  0.221  0.517  0.762  1.0
[/CIF]
.