The compound described by Li4Mn3(OF3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one F(2), one F(3), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one O(2), one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom. In the third Li site, Li(3) is bonded to one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra and  an edgeedge with one Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(4), one F(6), one F(7), and one F(9) 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 F(2), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra and  an edgeedge with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one F(1), one F(3), one F(6), one F(7), and one F(9) atom. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one F(1), one F(5), one F(8), and one F(9) atom to form MnO2F4 octahedra that share corners with two equivalent Li(3)F6 octahedra and corners with two equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), and one Mn(1) atom to form FLi3Mn tetrahedra that share corners with two equivalent F(7)Li3Mn tetrahedra and corners with two equivalent F(3)Li2Mn2 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(4), and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Mn(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Mn(2) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(3), one Li(4), and one Mn(2) atom to form distorted FLi3Mn tetrahedra that share corners with two equivalent F(2)Li3Mn tetrahedra and corners with two equivalent F(3)Li2Mn2 trigonal pyramids. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Mn(3) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.666
_cell_length_b   5.858
_cell_length_c   6.270
_cell_angle_alpha   98.452
_cell_angle_beta   99.491
_cell_angle_gamma   96.978
_symmetry_Int_Tables_number   1
_cell_volume   200.736
_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  0.885  0.680  0.439  1.0
  Li  Li1  1  0.683  0.392  0.860  1.0
  Li  Li2  1  0.398  0.857  0.677  1.0
  Li  Li3  1  0.138  0.340  0.600  1.0
  Mn  Mn4  1  0.593  0.150  0.329  1.0
  Mn  Mn5  1  0.352  0.619  0.148  1.0
  Mn  Mn6  1  0.997  0.001  0.006  1.0
  O  O7  1  0.896  0.099  0.261  1.0
  O  O8  1  0.567  0.401  0.190  1.0
  O  O9  1  0.322  0.951  0.125  1.0
  F  F10  1  0.904  0.690  0.029  1.0
  F  F11  1  0.808  0.382  0.577  1.0
  F  F12  1  0.613  0.842  0.433  1.0
  F  F13  1  0.382  0.178  0.537  1.0
  F  F14  1  0.691  0.041  0.860  1.0
  F  F15  1  0.197  0.592  0.400  1.0
  F  F16  1  0.411  0.588  0.846  1.0
  F  F17  1  0.068  0.893  0.719  1.0
  F  F18  1  0.097  0.303  0.964  1.0
[/CIF]
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The compound described by Li4Mn3(OF3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one F(2), one F(3), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one O(2), one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom. In the third Li site, Li(3) is bonded to one F(3), one F(4), one F(5), one F(6), one F(7), and one F(8) atom to form distorted LiF6 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra and  an edgeedge with one Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(4), one F(6), one F(7), and one F(9) 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 F(2), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(3)O2F4 octahedra and  an edgeedge with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second Mn site, Mn(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one F(1), one F(3), one F(6), one F(7), and one F(9) atom. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one F(1), one F(5), one F(8), and one F(9) atom to form MnO2F4 octahedra that share corners with two equivalent Li(3)F6 octahedra and corners with two equivalent Mn(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 40-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Mn(1), and one Mn(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(4), and one Mn(1) atom to form FLi3Mn tetrahedra that share corners with two equivalent F(7)Li3Mn tetrahedra and corners with two equivalent F(3)Li2Mn2 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(3), one Mn(1), and one Mn(2) atom to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(4), and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Mn(3) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(4), and one Mn(2) atom. In the seventh F site, F(7) is bonded to one Li(2), one Li(3), one Li(4), and one Mn(2) atom to form distorted FLi3Mn tetrahedra that share corners with two equivalent F(2)Li3Mn tetrahedra and corners with two equivalent F(3)Li2Mn2 trigonal pyramids. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Mn(3) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Mn3(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.666
_cell_length_b   5.858
_cell_length_c   6.270
_cell_angle_alpha   98.452
_cell_angle_beta   99.491
_cell_angle_gamma   96.978
_symmetry_Int_Tables_number   1
_cell_volume   200.736
_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  0.885  0.680  0.439  1.0
  Li  Li1  1  0.683  0.392  0.860  1.0
  Li  Li2  1  0.398  0.857  0.677  1.0
  Li  Li3  1  0.138  0.340  0.600  1.0
  Mn  Mn4  1  0.593  0.150  0.329  1.0
  Mn  Mn5  1  0.352  0.619  0.148  1.0
  Mn  Mn6  1  0.997  0.001  0.006  1.0
  O  O7  1  0.896  0.099  0.261  1.0
  O  O8  1  0.567  0.401  0.190  1.0
  O  O9  1  0.322  0.951  0.125  1.0
  F  F10  1  0.904  0.690  0.029  1.0
  F  F11  1  0.808  0.382  0.577  1.0
  F  F12  1  0.613  0.842  0.433  1.0
  F  F13  1  0.382  0.178  0.537  1.0
  F  F14  1  0.691  0.041  0.860  1.0
  F  F15  1  0.197  0.592  0.400  1.0
  F  F16  1  0.411  0.588  0.846  1.0
  F  F17  1  0.068  0.893  0.719  1.0
  F  F18  1  0.097  0.303  0.964  1.0
[/CIF]
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