The material structure described by Li4Mn3O6F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(2)O5F octahedra,  a cornercorner with one Mn(1)O4F2 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with three equivalent Li(1)O5F octahedra,  an edgeedge with one Li(1)O5F octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with four equivalent Li(2)O5F octahedra, and edges with five equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), three equivalent O(1), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(1)O5F octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(2)O5F octahedra, edges with two equivalent Li(2)O5F octahedra, edges with three equivalent Mn(1)O4F2 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(1)O5F octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with six equivalent Li(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O5F octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent Li(2)O5F octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O4F2 octahedra, edges with three equivalent Li(2)O5F octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with five equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), three equivalent Li(2), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent F(1)Li4Mn2 octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one F(1)Li4Mn2 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one F(1)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one F(1)Li4Mn2 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form FLi4Mn2 octahedra that share corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li4Mn3O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.448
_cell_length_b   5.131
_cell_length_c   6.457
_cell_angle_alpha   97.465
_cell_angle_beta   90.000
_cell_angle_gamma   115.690
_symmetry_Int_Tables_number   1
_cell_volume   131.421
_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  0.643  0.286  0.429  1.0
  Li  Li1  1  0.718  0.436  0.140  1.0
  Li  Li2  1  0.568  0.135  0.717  1.0
  Li  Li3  1  0.424  0.847  0.289  1.0
  Li  Li4  1  0.862  0.724  0.568  1.0
  Mn  Mn5  1  0.143  0.286  0.429  1.0
  Mn  Mn6  1  0.998  0.995  0.003  1.0
  Mn  Mn7  1  0.288  0.576  0.854  1.0
  O  O8  1  0.944  0.887  0.290  1.0
  O  O9  1  0.342  0.684  0.567  1.0
  O  O10  1  0.200  0.400  0.140  1.0
  O  O11  1  0.086  0.171  0.717  1.0
  O  O12  1  0.486  0.972  0.988  1.0
  O  O13  1  0.800  0.600  0.869  1.0
[/CIF]
.
The material structure described by Li4Mn3O6F is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(2)O5F octahedra,  a cornercorner with one Mn(1)O4F2 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with three equivalent Li(1)O5F octahedra,  an edgeedge with one Li(1)O5F octahedra, edges with two equivalent Mn(1)O4F2 octahedra, edges with four equivalent Li(2)O5F octahedra, and edges with five equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to one O(2), one O(3), three equivalent O(1), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(1)O5F octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Li(2)O5F octahedra, edges with two equivalent Li(2)O5F octahedra, edges with three equivalent Mn(1)O4F2 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Li(1)O5F octahedra, corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O5F octahedra, and edges with six equivalent Li(2)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form MnO6 octahedra that share  a cornercorner with one Li(1)O5F octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent Li(2)O5F octahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O4F2 octahedra, edges with three equivalent Li(2)O5F octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with five equivalent Li(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), three equivalent Li(2), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with three equivalent O(1)Li4Mn2 octahedra, edges with two equivalent O(1)Li4Mn2 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent F(1)Li4Mn2 octahedra, and edges with four equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(1)Li4Mn2 octahedra,  a cornercorner with one F(1)Li4Mn2 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn3 octahedra,  a cornercorner with one F(1)Li4Mn2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(1)Li4Mn2 octahedra,  an edgeedge with one F(1)Li4Mn2 octahedra, edges with three equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(1)Li4Mn2 octahedra, and edges with five equivalent O(2)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form FLi4Mn2 octahedra that share corners with two equivalent O(2)Li3Mn3 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with four equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li4Mn3O6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.448
_cell_length_b   5.131
_cell_length_c   6.457
_cell_angle_alpha   97.465
_cell_angle_beta   90.000
_cell_angle_gamma   115.690
_symmetry_Int_Tables_number   1
_cell_volume   131.421
_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  0.643  0.286  0.429  1.0
  Li  Li1  1  0.718  0.436  0.140  1.0
  Li  Li2  1  0.568  0.135  0.717  1.0
  Li  Li3  1  0.424  0.847  0.289  1.0
  Li  Li4  1  0.862  0.724  0.568  1.0
  Mn  Mn5  1  0.143  0.286  0.429  1.0
  Mn  Mn6  1  0.998  0.995  0.003  1.0
  Mn  Mn7  1  0.288  0.576  0.854  1.0
  O  O8  1  0.944  0.887  0.290  1.0
  O  O9  1  0.342  0.684  0.567  1.0
  O  O10  1  0.200  0.400  0.140  1.0
  O  O11  1  0.086  0.171  0.717  1.0
  O  O12  1  0.486  0.972  0.988  1.0
  O  O13  1  0.800  0.600  0.869  1.0
[/CIF]
.