The material structure described by LiMn6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(1), one F(4), one F(6), and one F(7) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with four equivalent Mn(6)OF5 octahedra, corners with two equivalent Mn(5)OF4 trigonal bipyramids, and  an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), one F(3), one F(4), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(6)OF5 octahedra, corners with three equivalent Mn(5)OF4 trigonal bipyramids, and  an edgeedge with one Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one F(1), one F(4), one F(6), and one F(8) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Mn(6)OF5 octahedra, and  an edgeedge with one Mn(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-52°. In the fifth Mn site, Mn(5) is bonded to one O(4), one F(1), one F(2), one F(6), and one F(7) atom to form distorted MnOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(3), one F(5), one F(7), and one F(8) atom to form MnOF5 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, and  an edgeedge with one Mn(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom to form distorted edge-sharing FLiMn3 trigonal pyramids. In the seventh F site, F(7) is bonded to one Li(1), one Mn(3), one Mn(5), and one Mn(6) atom to form distorted edge-sharing FLiMn3 trigonal pyramids. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Mn(6) atom. is represented by the CIF card [CIF]
data_LiMn6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.009
_cell_length_b   7.977
_cell_length_c   5.912
_cell_angle_alpha   94.630
_cell_angle_beta   88.504
_cell_angle_gamma   90.117
_symmetry_Int_Tables_number   1
_cell_volume   235.348
_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  1.000  0.523  0.021  1.0
  Mn  Mn1  1  0.506  0.003  0.515  1.0
  Mn  Mn2  1  0.547  0.671  0.174  1.0
  Mn  Mn3  1  0.501  0.333  0.838  1.0
  Mn  Mn4  1  0.959  0.693  0.640  1.0
  Mn  Mn5  1  0.061  0.316  0.383  1.0
  Mn  Mn6  1  0.986  0.984  0.021  1.0
  O  O7  1  0.819  0.745  0.974  1.0
  O  O8  1  0.668  0.789  0.464  1.0
  O  O9  1  0.654  0.439  0.102  1.0
  O  O10  1  0.349  0.224  0.568  1.0
  F  F11  1  0.814  0.435  0.639  1.0
  F  F12  1  0.816  0.101  0.332  1.0
  F  F13  1  0.697  0.102  0.827  1.0
  F  F14  1  0.284  0.554  0.818  1.0
  F  F15  1  0.321  0.913  0.203  1.0
  F  F16  1  0.173  0.576  0.320  1.0
  F  F17  1  0.172  0.248  0.040  1.0
  F  F18  1  0.200  0.910  0.704  1.0
[/CIF]
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The material structure described by LiMn6(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(1), one F(4), one F(6), and one F(7) atom. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with four equivalent Mn(6)OF5 octahedra, corners with two equivalent Mn(5)OF4 trigonal bipyramids, and  an edgeedge with one Mn(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one F(1), one F(3), one F(4), and one F(7) atom to form MnO2F4 octahedra that share corners with two equivalent Mn(4)O2F4 octahedra, corners with two equivalent Mn(6)OF5 octahedra, corners with three equivalent Mn(5)OF4 trigonal bipyramids, and  an edgeedge with one Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one F(1), one F(4), one F(6), and one F(8) atom to form distorted MnO2F4 octahedra that share corners with two equivalent Mn(1)O2F4 octahedra, corners with two equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Mn(6)OF5 octahedra, and  an edgeedge with one Mn(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-52°. In the fifth Mn site, Mn(5) is bonded to one O(4), one F(1), one F(2), one F(6), and one F(7) atom to form distorted MnOF4 trigonal bipyramids that share corners with two equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(3)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, and  an edgeedge with one Mn(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. In the sixth Mn site, Mn(6) is bonded to one O(1), one F(2), one F(3), one F(5), one F(7), and one F(8) atom to form MnOF5 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra, corners with four equivalent Mn(1)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, and  an edgeedge with one Mn(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Mn(2), one Mn(4), and one Mn(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(5) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(4), and one Mn(5) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(5), and one Mn(6) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one Mn(6) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(6) atom. In the sixth F site, F(6) is bonded to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom to form distorted edge-sharing FLiMn3 trigonal pyramids. In the seventh F site, F(7) is bonded to one Li(1), one Mn(3), one Mn(5), and one Mn(6) atom to form distorted edge-sharing FLiMn3 trigonal pyramids. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Mn(6) atom. is represented by the CIF card [CIF]
data_LiMn6(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.009
_cell_length_b   7.977
_cell_length_c   5.912
_cell_angle_alpha   94.630
_cell_angle_beta   88.504
_cell_angle_gamma   90.117
_symmetry_Int_Tables_number   1
_cell_volume   235.348
_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  1.000  0.523  0.021  1.0
  Mn  Mn1  1  0.506  0.003  0.515  1.0
  Mn  Mn2  1  0.547  0.671  0.174  1.0
  Mn  Mn3  1  0.501  0.333  0.838  1.0
  Mn  Mn4  1  0.959  0.693  0.640  1.0
  Mn  Mn5  1  0.061  0.316  0.383  1.0
  Mn  Mn6  1  0.986  0.984  0.021  1.0
  O  O7  1  0.819  0.745  0.974  1.0
  O  O8  1  0.668  0.789  0.464  1.0
  O  O9  1  0.654  0.439  0.102  1.0
  O  O10  1  0.349  0.224  0.568  1.0
  F  F11  1  0.814  0.435  0.639  1.0
  F  F12  1  0.816  0.101  0.332  1.0
  F  F13  1  0.697  0.102  0.827  1.0
  F  F14  1  0.284  0.554  0.818  1.0
  F  F15  1  0.321  0.913  0.203  1.0
  F  F16  1  0.173  0.576  0.320  1.0
  F  F17  1  0.172  0.248  0.040  1.0
  F  F18  1  0.200  0.910  0.704  1.0
[/CIF]
.