The material structure described by Li3Mn3O3F5 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent F(2) atoms to form LiO2F2 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, and corners with six equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. In the third Li site, Li(3) is bonded to one O(1), one F(1), and two equivalent F(3) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, and corners with six equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. In the second Mn site, Mn(2) 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 MnO3F3 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Mn(1), and two equivalent Mn(2) atoms to form corner-sharing OLiMn3 tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   6.091
_cell_length_c   6.155
_cell_angle_alpha   61.328
_cell_angle_beta   61.676
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   161.563
_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  0.874  0.596  0.253  1.0
  F  F1  1  0.872  0.612  0.749  1.0
  F  F2  1  0.378  0.612  0.749  1.0
  F  F3  1  0.384  0.143  0.748  1.0
  F  F4  1  0.869  0.143  0.748  1.0
  Li  Li5  1  0.609  0.357  0.781  1.0
  Li  Li6  1  0.263  0.753  0.474  1.0
  Li  Li7  1  0.996  0.027  0.009  1.0
  Mn  Mn8  1  0.626  0.873  0.749  1.0
  Mn  Mn9  1  0.616  0.365  0.251  1.0
  Mn  Mn10  1  0.133  0.365  0.251  1.0
  O  O11  1  0.859  0.150  0.282  1.0
  O  O12  1  0.391  0.595  0.219  1.0
  O  O13  1  0.381  0.160  0.238  1.0
[/CIF]
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The material structure described by Li3Mn3O3F5 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiOF5 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent F(2) atoms to form LiO2F2 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, and corners with six equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. In the third Li site, Li(3) is bonded to one O(1), one F(1), and two equivalent F(3) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)OF5 octahedra, corners with three equivalent Mn(1)O2F4 octahedra, and corners with six equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. In the second Mn site, Mn(2) 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 MnO3F3 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra, edges with two equivalent Li(1)OF5 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Mn(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Mn(1), and two equivalent Mn(2) atoms to form corner-sharing OLiMn3 tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Mn(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Mn(2) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   6.091
_cell_length_c   6.155
_cell_angle_alpha   61.328
_cell_angle_beta   61.676
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   161.563
_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  0.874  0.596  0.253  1.0
  F  F1  1  0.872  0.612  0.749  1.0
  F  F2  1  0.378  0.612  0.749  1.0
  F  F3  1  0.384  0.143  0.748  1.0
  F  F4  1  0.869  0.143  0.748  1.0
  Li  Li5  1  0.609  0.357  0.781  1.0
  Li  Li6  1  0.263  0.753  0.474  1.0
  Li  Li7  1  0.996  0.027  0.009  1.0
  Mn  Mn8  1  0.626  0.873  0.749  1.0
  Mn  Mn9  1  0.616  0.365  0.251  1.0
  Mn  Mn10  1  0.133  0.365  0.251  1.0
  O  O11  1  0.859  0.150  0.282  1.0
  O  O12  1  0.391  0.595  0.219  1.0
  O  O13  1  0.381  0.160  0.238  1.0
[/CIF]
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