The structure described by Li2Mn4O5F3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(3)O3F tetrahedra, edges with two equivalent Li(1)O3F3 octahedra, edges with two equivalent Mn(4)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(2) atom to form MnO5F octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(3)O3F tetrahedra, edges with two equivalent Mn(4)O4F2 octahedra, and edges with four equivalent Li(1)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(3), one F(1), and one F(2) atom to form MnO2F2 tetrahedra that share corners with three equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(1)O5F octahedra, and corners with six equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. In the third Mn site, Mn(3) is bonded to one O(2), two equivalent O(1), and one F(3) atom to form MnO3F tetrahedra that share corners with three equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(1)O5F octahedra, and corners with six equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-67°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(3)O3F tetrahedra, edges with two equivalent Mn(1)O5F octahedra, and edges with four equivalent Li(1)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(3) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(3), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.128
_cell_length_b   6.128
_cell_length_c   5.898
_cell_angle_alpha   61.526
_cell_angle_beta   61.526
_cell_angle_gamma   58.663
_symmetry_Int_Tables_number   1
_cell_volume   158.382
_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  0.870  0.381  0.380  1.0
  Li  Li1  1  0.381  0.870  0.380  1.0
  Mn  Mn2  1  0.389  0.389  0.862  1.0
  Mn  Mn3  1  0.987  0.987  0.012  1.0
  Mn  Mn4  1  0.755  0.755  0.729  1.0
  Mn  Mn5  1  0.375  0.375  0.376  1.0
  O  O6  1  0.597  0.164  0.619  1.0
  O  O7  1  0.597  0.597  0.648  1.0
  O  O8  1  0.583  0.154  0.132  1.0
  O  O9  1  0.154  0.583  0.132  1.0
  O  O10  1  0.164  0.597  0.619  1.0
  F  F11  1  0.125  0.125  0.601  1.0
  F  F12  1  0.145  0.145  0.115  1.0
  F  F13  1  0.627  0.627  0.145  1.0
[/CIF]
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The structure described by Li2Mn4O5F3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form LiO3F3 octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(3)O3F tetrahedra, edges with two equivalent Li(1)O3F3 octahedra, edges with two equivalent Mn(4)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(2) atom to form MnO5F octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(3)O3F tetrahedra, edges with two equivalent Mn(4)O4F2 octahedra, and edges with four equivalent Li(1)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(3), one F(1), and one F(2) atom to form MnO2F2 tetrahedra that share corners with three equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(1)O5F octahedra, and corners with six equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-65°. In the third Mn site, Mn(3) is bonded to one O(2), two equivalent O(1), and one F(3) atom to form MnO3F tetrahedra that share corners with three equivalent Mn(4)O4F2 octahedra, corners with three equivalent Mn(1)O5F octahedra, and corners with six equivalent Li(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 46-67°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(3), one F(1), and one F(3) atom to form MnO4F2 octahedra that share corners with three equivalent Mn(2)O2F2 tetrahedra, corners with three equivalent Mn(3)O3F tetrahedra, edges with two equivalent Mn(1)O5F octahedra, and edges with four equivalent Li(1)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(3) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Mn(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Mn(3), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn4O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.128
_cell_length_b   6.128
_cell_length_c   5.898
_cell_angle_alpha   61.526
_cell_angle_beta   61.526
_cell_angle_gamma   58.663
_symmetry_Int_Tables_number   1
_cell_volume   158.382
_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  0.870  0.381  0.380  1.0
  Li  Li1  1  0.381  0.870  0.380  1.0
  Mn  Mn2  1  0.389  0.389  0.862  1.0
  Mn  Mn3  1  0.987  0.987  0.012  1.0
  Mn  Mn4  1  0.755  0.755  0.729  1.0
  Mn  Mn5  1  0.375  0.375  0.376  1.0
  O  O6  1  0.597  0.164  0.619  1.0
  O  O7  1  0.597  0.597  0.648  1.0
  O  O8  1  0.583  0.154  0.132  1.0
  O  O9  1  0.154  0.583  0.132  1.0
  O  O10  1  0.164  0.597  0.619  1.0
  F  F11  1  0.125  0.125  0.601  1.0
  F  F12  1  0.145  0.145  0.115  1.0
  F  F13  1  0.627  0.627  0.145  1.0
[/CIF]
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