The material structure described by LiMn3(OF3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom. 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(4), and one F(5) atom to form edge-sharing MnO2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(5), and one F(6) atom to form edge-sharing MnO2F4 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form distorted edge-sharing MnO2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mn(1) and one Mn(3) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Mn(2) and one Mn(3) atom. is represented by the CIF card [CIF]
data_LiMn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.286
_cell_length_b   5.402
_cell_length_c   6.143
_cell_angle_alpha   110.827
_cell_angle_beta   88.069
_cell_angle_gamma   101.036
_symmetry_Int_Tables_number   1
_cell_volume   160.822
_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  0.467  0.970  0.729  1.0
  Mn  Mn1  1  0.751  0.498  0.629  1.0
  Mn  Mn2  1  0.250  0.499  0.867  1.0
  Mn  Mn3  1  0.764  0.518  0.130  1.0
  O  O4  1  0.884  0.329  0.830  1.0
  O  O5  1  0.590  0.701  0.895  1.0
  F  F6  1  0.385  0.223  0.596  1.0
  F  F7  1  0.854  0.289  0.332  1.0
  F  F8  1  0.422  0.293  0.045  1.0
  F  F9  1  0.654  0.713  0.447  1.0
  F  F10  1  0.143  0.729  0.705  1.0
  F  F11  1  0.105  0.725  0.179  1.0
[/CIF]
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The material structure described by LiMn3(OF3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom. 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(4), and one F(5) atom to form edge-sharing MnO2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(5), and one F(6) atom to form edge-sharing MnO2F4 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form distorted edge-sharing MnO2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mn(1) and one Mn(3) atom. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Mn(2), and one Mn(3) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(3) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Mn(2) and one Mn(3) atom. is represented by the CIF card [CIF]
data_LiMn3(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.286
_cell_length_b   5.402
_cell_length_c   6.143
_cell_angle_alpha   110.827
_cell_angle_beta   88.069
_cell_angle_gamma   101.036
_symmetry_Int_Tables_number   1
_cell_volume   160.822
_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  0.467  0.970  0.729  1.0
  Mn  Mn1  1  0.751  0.498  0.629  1.0
  Mn  Mn2  1  0.250  0.499  0.867  1.0
  Mn  Mn3  1  0.764  0.518  0.130  1.0
  O  O4  1  0.884  0.329  0.830  1.0
  O  O5  1  0.590  0.701  0.895  1.0
  F  F6  1  0.385  0.223  0.596  1.0
  F  F7  1  0.854  0.289  0.332  1.0
  F  F8  1  0.422  0.293  0.045  1.0
  F  F9  1  0.654  0.713  0.447  1.0
  F  F10  1  0.143  0.729  0.705  1.0
  F  F11  1  0.105  0.725  0.179  1.0
[/CIF]
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