The structure described by Li5Mn3O5F3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(3) atom to form LiO4F2 octahedra that share corners with six equivalent Mn(2)O4F2 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with six equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with six equivalent Mn(3)O3F3 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form LiO5F octahedra that share corners with six equivalent Mn(1)O5F octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with six equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form distorted MnO5F octahedra that share corners with six equivalent Li(4)O5F octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with six equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form MnO3F3 octahedra that share corners with six equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with six equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with six equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with six equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share corners with six equivalent F(2)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Mn(2), and one Mn(3) atom to form FLi4Mn2 octahedra that share corners with six equivalent F(3)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, and edges with two equivalent F(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second F site, F(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(3) atom to form distorted FLi4Mn2 octahedra that share corners with six equivalent O(4)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Mn(2), and one Mn(3) atom to form FLi4Mn2 octahedra that share corners with six equivalent F(1)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, and edges with two equivalent F(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.801
_cell_length_b   5.933
_cell_length_c   6.099
_cell_angle_alpha   118.063
_cell_angle_beta   117.840
_cell_angle_gamma   90.933
_symmetry_Int_Tables_number   1
_cell_volume   156.120
_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
  Li  Li0  1  0.874  0.125  0.248  1.0
  Li  Li1  1  0.864  0.133  0.743  1.0
  Li  Li2  1  0.862  0.611  0.738  1.0
  Li  Li3  1  0.394  0.143  0.281  1.0
  Li  Li4  1  0.381  0.613  0.743  1.0
  Mn  Mn5  1  0.858  0.608  0.215  1.0
  Mn  Mn6  1  0.376  0.625  0.250  1.0
  Mn  Mn7  1  0.378  0.128  0.744  1.0
  O  O8  1  0.610  0.391  0.234  1.0
  O  O9  1  0.124  0.406  0.251  1.0
  O  O10  1  0.630  0.848  0.255  1.0
  O  O11  1  0.624  0.375  0.746  1.0
  O  O12  1  0.140  0.859  0.271  1.0
  F  F13  1  0.652  0.878  0.782  1.0
  F  F14  1  0.136  0.885  0.780  1.0
  F  F15  1  0.097  0.372  0.718  1.0
[/CIF]
.
The structure described by Li5Mn3O5F3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(3) atom to form LiO4F2 octahedra that share corners with six equivalent Mn(2)O4F2 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with six equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-11°. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with six equivalent Mn(3)O3F3 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form LiO5F octahedra that share corners with six equivalent Mn(1)O5F octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with six equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(3)O3F3 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(2) atom to form distorted MnO5F octahedra that share corners with six equivalent Li(4)O5F octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with two equivalent Mn(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(5), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with six equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the third Mn site, Mn(3) is bonded to one O(1), one O(4), one O(5), one F(1), one F(2), and one F(3) atom to form MnO3F3 octahedra that share corners with six equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(2)O3F3 octahedra, edges with two equivalent Li(5)O3F3 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(4)O5F octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with six equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with six equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(4), one Li(5), one Mn(1), and one Mn(2) atom to form OLi4Mn2 octahedra that share corners with six equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(3) atom to form OLi4Mn2 octahedra that share corners with six equivalent F(2)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, edges with two equivalent F(2)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Mn(2), and one Mn(3) atom to form FLi4Mn2 octahedra that share corners with six equivalent F(3)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, and edges with two equivalent F(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second F site, F(2) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Mn(1), and one Mn(3) atom to form distorted FLi4Mn2 octahedra that share corners with six equivalent O(4)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with two equivalent F(3)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third F site, F(3) is bonded to one Li(1), one Li(2), one Li(3), one Li(5), one Mn(2), and one Mn(3) atom to form FLi4Mn2 octahedra that share corners with six equivalent F(1)Li4Mn2 octahedra, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(5)Li3Mn3 octahedra, edges with two equivalent O(2)Li4Mn2 octahedra, edges with two equivalent O(3)Li4Mn2 octahedra, edges with two equivalent O(4)Li4Mn2 octahedra, and edges with two equivalent F(2)Li4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.801
_cell_length_b   5.933
_cell_length_c   6.099
_cell_angle_alpha   118.063
_cell_angle_beta   117.840
_cell_angle_gamma   90.933
_symmetry_Int_Tables_number   1
_cell_volume   156.120
_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
  Li  Li0  1  0.874  0.125  0.248  1.0
  Li  Li1  1  0.864  0.133  0.743  1.0
  Li  Li2  1  0.862  0.611  0.738  1.0
  Li  Li3  1  0.394  0.143  0.281  1.0
  Li  Li4  1  0.381  0.613  0.743  1.0
  Mn  Mn5  1  0.858  0.608  0.215  1.0
  Mn  Mn6  1  0.376  0.625  0.250  1.0
  Mn  Mn7  1  0.378  0.128  0.744  1.0
  O  O8  1  0.610  0.391  0.234  1.0
  O  O9  1  0.124  0.406  0.251  1.0
  O  O10  1  0.630  0.848  0.255  1.0
  O  O11  1  0.624  0.375  0.746  1.0
  O  O12  1  0.140  0.859  0.271  1.0
  F  F13  1  0.652  0.878  0.782  1.0
  F  F14  1  0.136  0.885  0.780  1.0
  F  F15  1  0.097  0.372  0.718  1.0
[/CIF]
.