The compound described by LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Mn(3)O2F4 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, and corners with six equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form MnO2F4 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one F(4), and two equivalent F(3) atoms to form MnOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, and corners with six equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the third Mn site, Mn(3) 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)OF3 tetrahedra, corners with three equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Mn(3), and two equivalent Mn(1) atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the second O site, O(2) is bonded to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. There are four 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(2), and two equivalent Mn(1) 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(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   6.321
_cell_length_c   6.346
_cell_angle_alpha   59.539
_cell_angle_beta   59.700
_cell_angle_gamma   59.539
_symmetry_Int_Tables_number   1
_cell_volume   178.332
_cell_formula_units_Z   2
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  0.502  0.502  0.502  1.0
  Li  Li1  1  0.858  0.858  0.858  1.0
  Mn  Mn2  1  0.992  0.503  0.502  1.0
  Mn  Mn3  1  0.502  0.503  0.992  1.0
  Mn  Mn4  1  0.145  0.147  0.145  1.0
  Mn  Mn5  1  0.504  0.989  0.504  1.0
  O  O6  1  0.731  0.730  0.731  1.0
  O  O7  1  0.274  0.273  0.274  1.0
  F  F8  1  0.737  0.255  0.737  1.0
  F  F9  1  0.253  0.737  0.736  1.0
  F  F10  1  0.736  0.737  0.253  1.0
  F  F11  1  0.262  0.263  0.742  1.0
  F  F12  1  0.742  0.263  0.262  1.0
  F  F13  1  0.262  0.741  0.262  1.0
[/CIF]
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The compound described by LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Mn(3)O2F4 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, and corners with six equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form MnO2F4 octahedra that share corners with three equivalent Li(2)OF3 tetrahedra, corners with three equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(2), one F(4), and two equivalent F(3) atoms to form MnOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, and corners with six equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the third Mn site, Mn(3) 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)OF3 tetrahedra, corners with three equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Mn(3), and two equivalent Mn(1) atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the second O site, O(2) is bonded to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. There are four 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(2), and two equivalent Mn(1) 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(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   6.321
_cell_length_c   6.346
_cell_angle_alpha   59.539
_cell_angle_beta   59.700
_cell_angle_gamma   59.539
_symmetry_Int_Tables_number   1
_cell_volume   178.332
_cell_formula_units_Z   2
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  0.502  0.502  0.502  1.0
  Li  Li1  1  0.858  0.858  0.858  1.0
  Mn  Mn2  1  0.992  0.503  0.502  1.0
  Mn  Mn3  1  0.502  0.503  0.992  1.0
  Mn  Mn4  1  0.145  0.147  0.145  1.0
  Mn  Mn5  1  0.504  0.989  0.504  1.0
  O  O6  1  0.731  0.730  0.731  1.0
  O  O7  1  0.274  0.273  0.274  1.0
  F  F8  1  0.737  0.255  0.737  1.0
  F  F9  1  0.253  0.737  0.736  1.0
  F  F10  1  0.736  0.737  0.253  1.0
  F  F11  1  0.262  0.263  0.742  1.0
  F  F12  1  0.742  0.263  0.262  1.0
  F  F13  1  0.262  0.741  0.262  1.0
[/CIF]
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