The material structure described by LiMn3O5F is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(1) atom. 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(1) atom to form a mixture of distorted corner and face-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 35-61°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 35-48°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form a mixture of corner, edge, and face-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), 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(3) atom to form distorted edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted edge-sharing OLiMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_LiMn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.092
_cell_length_b   5.480
_cell_length_c   4.953
_cell_angle_alpha   115.244
_cell_angle_beta   62.808
_cell_angle_gamma   118.912
_symmetry_Int_Tables_number   1
_cell_volume   103.814
_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  0.849  0.602  0.900  1.0
  Mn  Mn1  1  0.166  0.434  0.125  1.0
  Mn  Mn2  1  0.654  0.982  0.658  1.0
  Mn  Mn3  1  0.356  0.039  0.333  1.0
  O  O4  1  0.061  0.215  0.413  1.0
  O  O5  1  0.522  0.754  0.289  1.0
  O  O6  1  0.270  0.758  0.950  1.0
  O  O7  1  0.770  0.241  0.033  1.0
  O  O8  1  0.452  0.228  0.724  1.0
  F  F9  1  0.900  0.747  0.574  1.0
[/CIF]
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The material structure described by LiMn3O5F is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one F(1) atom. 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(1) atom to form a mixture of distorted corner and face-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 35-61°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 35-48°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form a mixture of corner, edge, and face-sharing MnO5F octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), 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(3) atom to form distorted edge-sharing OLiMn3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted edge-sharing OLiMn3 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. F(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_LiMn3O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.092
_cell_length_b   5.480
_cell_length_c   4.953
_cell_angle_alpha   115.244
_cell_angle_beta   62.808
_cell_angle_gamma   118.912
_symmetry_Int_Tables_number   1
_cell_volume   103.814
_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  0.849  0.602  0.900  1.0
  Mn  Mn1  1  0.166  0.434  0.125  1.0
  Mn  Mn2  1  0.654  0.982  0.658  1.0
  Mn  Mn3  1  0.356  0.039  0.333  1.0
  O  O4  1  0.061  0.215  0.413  1.0
  O  O5  1  0.522  0.754  0.289  1.0
  O  O6  1  0.270  0.758  0.950  1.0
  O  O7  1  0.770  0.241  0.033  1.0
  O  O8  1  0.452  0.228  0.724  1.0
  F  F9  1  0.900  0.747  0.574  1.0
[/CIF]
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