The compound described by LiMn6O5F7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent F(1) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(4) atoms. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), one F(1), one F(3), and one F(4) atom to form distorted MnO3F3 square pyramids that share corners with five equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Mn(3)O3F3 octahedra, and  an edgeedge with one Mn(2)O3F3 square pyramid. The corner-sharing octahedral tilt angles range from 47-57°. In the third Mn site, Mn(3) is bonded to one O(3), two equivalent O(1), one F(2), and two equivalent F(3) atoms to form MnO3F3 octahedra that share corners with six equivalent Mn(4)O2F4 octahedra and edges with two equivalent Mn(2)O3F3 square pyramids. The corner-sharing octahedral tilt angles range from 43-50°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one F(1), one F(2), one F(3), and one F(4) atom to form MnO2F4 octahedra that share corners with three equivalent Mn(3)O3F3 octahedra, corners with five equivalent Mn(2)O3F3 square pyramids, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are three 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 4-coordinate geometry to one Li(1), one Mn(4), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mn(3) and two equivalent Mn(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. is represented by the CIF file [CIF]
data_LiMn6O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.200
_cell_length_b   5.898
_cell_length_c   5.898
_cell_angle_alpha   78.863
_cell_angle_beta   75.321
_cell_angle_gamma   75.320
_symmetry_Int_Tables_number   1
_cell_volume   232.123
_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  0.833  0.941  0.392  1.0
  Mn  Mn1  1  0.833  0.621  0.713  1.0
  Mn  Mn2  1  0.675  0.366  0.322  1.0
  Mn  Mn3  1  0.333  0.700  0.633  1.0
  Mn  Mn4  1  0.167  0.309  0.314  1.0
  Mn  Mn5  1  0.499  0.019  0.024  1.0
  Mn  Mn6  1  0.992  0.011  0.967  1.0
  O  O7  1  0.637  0.571  0.566  1.0
  O  O8  1  0.962  0.208  0.234  1.0
  O  O9  1  0.704  0.099  0.125  1.0
  O  O10  1  0.029  0.767  0.762  1.0
  O  O11  1  0.333  0.995  0.338  1.0
  F  F12  1  0.665  0.005  0.681  1.0
  F  F13  1  0.333  0.377  0.957  1.0
  F  F14  1  0.296  0.922  0.900  1.0
  F  F15  1  0.370  0.433  0.411  1.0
  F  F16  1  0.657  0.642  0.036  1.0
  F  F17  1  0.010  0.297  0.691  1.0
  F  F18  1  0.002  0.653  0.328  1.0
[/CIF]
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The compound described by LiMn6O5F7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent F(1) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent F(1), and two equivalent F(4) atoms. In the second Mn site, Mn(2) is bonded to one O(1), two equivalent O(2), one F(1), one F(3), and one F(4) atom to form distorted MnO3F3 square pyramids that share corners with five equivalent Mn(4)O2F4 octahedra,  an edgeedge with one Mn(3)O3F3 octahedra, and  an edgeedge with one Mn(2)O3F3 square pyramid. The corner-sharing octahedral tilt angles range from 47-57°. In the third Mn site, Mn(3) is bonded to one O(3), two equivalent O(1), one F(2), and two equivalent F(3) atoms to form MnO3F3 octahedra that share corners with six equivalent Mn(4)O2F4 octahedra and edges with two equivalent Mn(2)O3F3 square pyramids. The corner-sharing octahedral tilt angles range from 43-50°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one F(1), one F(2), one F(3), and one F(4) atom to form MnO2F4 octahedra that share corners with three equivalent Mn(3)O3F3 octahedra, corners with five equivalent Mn(2)O3F3 square pyramids, and  an edgeedge with one Mn(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are three 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 4-coordinate geometry to one Li(1), one Mn(4), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(3) and two equivalent Mn(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mn(3) and two equivalent Mn(4) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. is represented by the CIF file [CIF]
data_LiMn6O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.200
_cell_length_b   5.898
_cell_length_c   5.898
_cell_angle_alpha   78.863
_cell_angle_beta   75.321
_cell_angle_gamma   75.320
_symmetry_Int_Tables_number   1
_cell_volume   232.123
_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  0.833  0.941  0.392  1.0
  Mn  Mn1  1  0.833  0.621  0.713  1.0
  Mn  Mn2  1  0.675  0.366  0.322  1.0
  Mn  Mn3  1  0.333  0.700  0.633  1.0
  Mn  Mn4  1  0.167  0.309  0.314  1.0
  Mn  Mn5  1  0.499  0.019  0.024  1.0
  Mn  Mn6  1  0.992  0.011  0.967  1.0
  O  O7  1  0.637  0.571  0.566  1.0
  O  O8  1  0.962  0.208  0.234  1.0
  O  O9  1  0.704  0.099  0.125  1.0
  O  O10  1  0.029  0.767  0.762  1.0
  O  O11  1  0.333  0.995  0.338  1.0
  F  F12  1  0.665  0.005  0.681  1.0
  F  F13  1  0.333  0.377  0.957  1.0
  F  F14  1  0.296  0.922  0.900  1.0
  F  F15  1  0.370  0.433  0.411  1.0
  F  F16  1  0.657  0.642  0.036  1.0
  F  F17  1  0.010  0.297  0.691  1.0
  F  F18  1  0.002  0.653  0.328  1.0
[/CIF]
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