The structure described by Li3Mn(OF)2 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1), one F(1), and one F(2) atom to form LiO4F2 octahedra that share corners with six equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, and edges with eight equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Mn(1) is bonded to four equivalent O(1), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with six equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, and edges with eight equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with six equivalent O(1)Li4Mn2 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, edges with four equivalent F(1)Li5Mn octahedra, and edges with four equivalent F(2)Li5Mn octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), four equivalent Li(2), and one Mn(1) atom to form FLi5Mn octahedra that share corners with six equivalent F(2)Li5Mn octahedra, edges with two equivalent F(1)Li5Mn octahedra, edges with two equivalent F(2)Li5Mn octahedra, and edges with eight equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to one Li(1), four equivalent Li(2), and one Mn(1) atom to form FLi5Mn octahedra that share corners with six equivalent F(1)Li5Mn octahedra, edges with two equivalent F(1)Li5Mn octahedra, edges with two equivalent F(2)Li5Mn octahedra, and edges with eight equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.852
_cell_length_b   5.307
_cell_length_c   5.307
_cell_angle_alpha   66.365
_cell_angle_beta   89.997
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   73.581
_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  0.999  0.739  0.739  1.0
  F  F1  1  0.999  0.259  0.259  1.0
  Li  Li2  1  0.999  0.500  0.500  1.0
  Li  Li3  1  0.499  0.500  1.000  1.0
  Li  Li4  1  0.499  1.000  0.500  1.0
  Mn  Mn5  1  0.999  0.999  0.999  1.0
  O  O6  1  0.499  0.226  0.772  1.0
  O  O7  1  0.499  0.772  0.226  1.0
[/CIF]
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The structure described by Li3Mn(OF)2 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1), one F(1), and one F(2) atom to form LiO4F2 octahedra that share corners with six equivalent Mn(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, and edges with eight equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent Mn(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Mn(1) is bonded to four equivalent O(1), one F(1), and one F(2) atom to form MnO4F2 octahedra that share corners with six equivalent Li(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(1)O4F2 octahedra, and edges with eight equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with six equivalent O(1)Li4Mn2 octahedra, edges with four equivalent O(1)Li4Mn2 octahedra, edges with four equivalent F(1)Li5Mn octahedra, and edges with four equivalent F(2)Li5Mn octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), four equivalent Li(2), and one Mn(1) atom to form FLi5Mn octahedra that share corners with six equivalent F(2)Li5Mn octahedra, edges with two equivalent F(1)Li5Mn octahedra, edges with two equivalent F(2)Li5Mn octahedra, and edges with eight equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to one Li(1), four equivalent Li(2), and one Mn(1) atom to form FLi5Mn octahedra that share corners with six equivalent F(1)Li5Mn octahedra, edges with two equivalent F(1)Li5Mn octahedra, edges with two equivalent F(2)Li5Mn octahedra, and edges with eight equivalent O(1)Li4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.852
_cell_length_b   5.307
_cell_length_c   5.307
_cell_angle_alpha   66.365
_cell_angle_beta   89.997
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   73.581
_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  0.999  0.739  0.739  1.0
  F  F1  1  0.999  0.259  0.259  1.0
  Li  Li2  1  0.999  0.500  0.500  1.0
  Li  Li3  1  0.499  0.500  1.000  1.0
  Li  Li4  1  0.499  1.000  0.500  1.0
  Mn  Mn5  1  0.999  0.999  0.999  1.0
  O  O6  1  0.499  0.226  0.772  1.0
  O  O7  1  0.499  0.772  0.226  1.0
[/CIF]
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