The crystal structure described by Li3Mn5OF11 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(1), one F(11), one F(3), one F(7), and one F(9) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one F(2), one F(3), one F(5), and one F(9) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one F(1), one F(6), and one F(8) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one F(10), one F(2), one F(4), one F(6), and one F(8) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one F(2), one F(3), one F(4), and one F(6) atom. In the third Mn site, Mn(3) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(5), one F(8), and one F(9) atom. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one F(10), one F(2), one F(3), one F(4), and one F(7) atom. In the fifth Mn site, Mn(5) is bonded in a 4-coordinate geometry to one O(1), one F(11), one F(8), and one F(9) atom. O(1) is bonded in a distorted water-like geometry to one Mn(1) and one Mn(5) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Mn(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(2), and one Mn(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(2), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(2) and one Mn(3) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Li(3), one Mn(1), and one Mn(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Mn(4) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(3), and one Mn(5) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(3), and one Mn(5) atom. In the tenth F site, F(10) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mn(5) atom. is represented by the CIF card [CIF]
data_Li3Mn5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.413
_cell_length_b   5.723
_cell_length_c   9.429
_cell_angle_alpha   106.295
_cell_angle_beta   89.318
_cell_angle_gamma   117.856
_symmetry_Int_Tables_number   1
_cell_volume   245.449
_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  0.289  0.149  0.424  1.0
  Li  Li1  1  0.712  0.872  0.556  1.0
  Li  Li2  1  0.233  0.379  0.075  1.0
  Mn  Mn3  1  0.762  0.640  0.931  1.0
  Mn  Mn4  1  0.464  0.083  0.824  1.0
  Mn  Mn5  1  0.976  0.622  0.330  1.0
  Mn  Mn6  1  0.032  0.388  0.675  1.0
  Mn  Mn7  1  0.542  0.881  0.170  1.0
  O  O8  1  0.518  0.772  0.980  1.0
  F  F9  1  0.533  0.468  0.289  1.0
  F  F10  1  0.021  0.979  0.773  1.0
  F  F11  1  0.577  0.128  0.618  1.0
  F  F12  1  0.922  0.384  0.874  1.0
  F  F13  1  0.975  0.729  0.530  1.0
  F  F14  1  0.453  0.219  0.024  1.0
  F  F15  1  0.035  0.279  0.476  1.0
  F  F16  1  0.058  0.605  0.131  1.0
  F  F17  1  0.432  0.869  0.372  1.0
  F  F18  1  0.476  0.521  0.718  1.0
  F  F19  1  0.990  0.031  0.230  1.0
[/CIF]
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The crystal structure described by Li3Mn5OF11 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(1), one F(11), one F(3), one F(7), and one F(9) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one F(2), one F(3), one F(5), and one F(9) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one F(1), one F(6), and one F(8) atom. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one F(10), one F(2), one F(4), one F(6), and one F(8) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one F(2), one F(3), one F(4), and one F(6) atom. In the third Mn site, Mn(3) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(5), one F(8), and one F(9) atom. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one F(10), one F(2), one F(3), one F(4), and one F(7) atom. In the fifth Mn site, Mn(5) is bonded in a 4-coordinate geometry to one O(1), one F(11), one F(8), and one F(9) atom. O(1) is bonded in a distorted water-like geometry to one Mn(1) and one Mn(5) atom. There are eleven inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Mn(3) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(2), and one Mn(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(2), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(2) and one Mn(3) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Li(3), one Mn(1), and one Mn(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Mn(4) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(3), and one Mn(5) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(3), and one Mn(5) atom. In the tenth F site, F(10) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one Mn(4) atom. In the eleventh F site, F(11) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mn(5) atom. is represented by the CIF card [CIF]
data_Li3Mn5OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.413
_cell_length_b   5.723
_cell_length_c   9.429
_cell_angle_alpha   106.295
_cell_angle_beta   89.318
_cell_angle_gamma   117.856
_symmetry_Int_Tables_number   1
_cell_volume   245.449
_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  0.289  0.149  0.424  1.0
  Li  Li1  1  0.712  0.872  0.556  1.0
  Li  Li2  1  0.233  0.379  0.075  1.0
  Mn  Mn3  1  0.762  0.640  0.931  1.0
  Mn  Mn4  1  0.464  0.083  0.824  1.0
  Mn  Mn5  1  0.976  0.622  0.330  1.0
  Mn  Mn6  1  0.032  0.388  0.675  1.0
  Mn  Mn7  1  0.542  0.881  0.170  1.0
  O  O8  1  0.518  0.772  0.980  1.0
  F  F9  1  0.533  0.468  0.289  1.0
  F  F10  1  0.021  0.979  0.773  1.0
  F  F11  1  0.577  0.128  0.618  1.0
  F  F12  1  0.922  0.384  0.874  1.0
  F  F13  1  0.975  0.729  0.530  1.0
  F  F14  1  0.453  0.219  0.024  1.0
  F  F15  1  0.035  0.279  0.476  1.0
  F  F16  1  0.058  0.605  0.131  1.0
  F  F17  1  0.432  0.869  0.372  1.0
  F  F18  1  0.476  0.521  0.718  1.0
  F  F19  1  0.990  0.031  0.230  1.0
[/CIF]
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