The structure described by Li3MnOF3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra, corners with two equivalent Li(2)F6 octahedra, corners with three equivalent Li(4)OF5 octahedra, edges with two equivalent Mn(1)O3F3 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Mn(1)O3F3 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(4)OF5 octahedra, and edges with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Mn(1)O3F3 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with four equivalent Li(4)OF5 octahedra, and edges with six equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Mn(1)O3F3 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with three equivalent Li(1)F6 octahedra, and edges with three equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. Mn(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(3) atoms to form MnO3F3 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(3)O4F2 octahedra, corners with three equivalent Li(4)OF5 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with four equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. O(1) is bonded to one Li(4), two equivalent Li(3), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one F(2)Li5Mn octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent F(3)Li4Mn2 octahedra, edges with two equivalent F(2)Li5Mn octahedra, edges with five equivalent O(1)Li3Mn3 octahedra, and edges with five equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), two equivalent Li(2), and three equivalent Li(1) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one F(3)Li4Mn2 octahedra, corners with two equivalent F(2)Li5Mn octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent F(3)Li4Mn2 octahedra, edges with five equivalent F(2)Li5Mn octahedra, and edges with five equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(4), and one Mn(1) atom to form FLi5Mn octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one F(2)Li5Mn octahedra, corners with two equivalent F(3)Li4Mn2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent F(2)Li5Mn octahedra, edges with three equivalent F(3)Li4Mn2 octahedra, and edges with five equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third F site, F(3) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Mn(1) atoms to form FLi4Mn2 octahedra that share  a cornercorner with one F(3)Li4Mn2 octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent F(2)Li5Mn octahedra, edges with two equivalent F(3)Li4Mn2 octahedra, edges with two equivalent F(1)Li6 octahedra, edges with three equivalent F(2)Li5Mn octahedra, and edges with five equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF card [CIF]
data_Li3MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.203
_cell_length_c   10.474
_cell_angle_alpha   79.610
_cell_angle_beta   79.610
_cell_angle_gamma   34.309
_symmetry_Int_Tables_number   1
_cell_volume   156.955
_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  0.250  0.250  0.886  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.750  0.750  0.114  1.0
  Li  Li4  1  0.001  0.001  0.251  1.0
  Li  Li5  1  0.999  0.999  0.749  1.0
  Mn  Mn6  1  0.257  0.257  0.380  1.0
  Mn  Mn7  1  0.743  0.743  0.620  1.0
  O  O8  1  0.120  0.120  0.568  1.0
  O  O9  1  0.880  0.880  0.432  1.0
  F  F10  1  0.126  0.126  0.059  1.0
  F  F11  1  0.376  0.376  0.174  1.0
  F  F12  1  0.370  0.370  0.710  1.0
  F  F13  1  0.874  0.874  0.941  1.0
  F  F14  1  0.624  0.624  0.826  1.0
  F  F15  1  0.630  0.630  0.290  1.0
[/CIF]
.
The structure described by Li3MnOF3 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form LiF6 octahedra that share  a cornercorner with one Li(3)O4F2 octahedra, corners with two equivalent Li(2)F6 octahedra, corners with three equivalent Li(4)OF5 octahedra, edges with two equivalent Mn(1)O3F3 octahedra, edges with three equivalent Li(2)F6 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with two equivalent Mn(1)O3F3 octahedra, corners with four equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with four equivalent Li(4)OF5 octahedra, and edges with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to four equivalent O(1) and two equivalent F(3) atoms to form LiO4F2 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Mn(1)O3F3 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with four equivalent Li(4)OF5 octahedra, and edges with six equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the fourth Li site, Li(4) is bonded to one O(1), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Mn(1)O3F3 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(4)OF5 octahedra, edges with three equivalent Li(1)F6 octahedra, and edges with three equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. Mn(1) is bonded to three equivalent O(1), one F(2), and two equivalent F(3) atoms to form MnO3F3 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with two equivalent Li(3)O4F2 octahedra, corners with three equivalent Li(4)OF5 octahedra, edges with two equivalent Li(1)F6 octahedra, edges with three equivalent Li(3)O4F2 octahedra, edges with three equivalent Li(4)OF5 octahedra, and edges with four equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. O(1) is bonded to one Li(4), two equivalent Li(3), and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one F(2)Li5Mn octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent F(3)Li4Mn2 octahedra, edges with two equivalent F(2)Li5Mn octahedra, edges with five equivalent O(1)Li3Mn3 octahedra, and edges with five equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(4), two equivalent Li(2), and three equivalent Li(1) atoms to form FLi6 octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one F(3)Li4Mn2 octahedra, corners with two equivalent F(2)Li5Mn octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent F(3)Li4Mn2 octahedra, edges with five equivalent F(2)Li5Mn octahedra, and edges with five equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(4), and one Mn(1) atom to form FLi5Mn octahedra that share  a cornercorner with one O(1)Li3Mn3 octahedra,  a cornercorner with one F(2)Li5Mn octahedra, corners with two equivalent F(3)Li4Mn2 octahedra, corners with two equivalent F(1)Li6 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent F(2)Li5Mn octahedra, edges with three equivalent F(3)Li4Mn2 octahedra, and edges with five equivalent F(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third F site, F(3) is bonded to one Li(1), one Li(3), two equivalent Li(4), and two equivalent Mn(1) atoms to form FLi4Mn2 octahedra that share  a cornercorner with one F(3)Li4Mn2 octahedra,  a cornercorner with one F(1)Li6 octahedra, corners with two equivalent O(1)Li3Mn3 octahedra, corners with two equivalent F(2)Li5Mn octahedra, edges with two equivalent F(3)Li4Mn2 octahedra, edges with two equivalent F(1)Li6 octahedra, edges with three equivalent F(2)Li5Mn octahedra, and edges with five equivalent O(1)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF card [CIF]
data_Li3MnOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.203
_cell_length_c   10.474
_cell_angle_alpha   79.610
_cell_angle_beta   79.610
_cell_angle_gamma   34.309
_symmetry_Int_Tables_number   1
_cell_volume   156.955
_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  0.250  0.250  0.886  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.750  0.750  0.114  1.0
  Li  Li4  1  0.001  0.001  0.251  1.0
  Li  Li5  1  0.999  0.999  0.749  1.0
  Mn  Mn6  1  0.257  0.257  0.380  1.0
  Mn  Mn7  1  0.743  0.743  0.620  1.0
  O  O8  1  0.120  0.120  0.568  1.0
  O  O9  1  0.880  0.880  0.432  1.0
  F  F10  1  0.126  0.126  0.059  1.0
  F  F11  1  0.376  0.376  0.174  1.0
  F  F12  1  0.370  0.370  0.710  1.0
  F  F13  1  0.874  0.874  0.941  1.0
  F  F14  1  0.624  0.624  0.826  1.0
  F  F15  1  0.630  0.630  0.290  1.0
[/CIF]
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