The crystal structure described by LiMn2F7 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 6-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Mn site, Mn(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.705
_cell_length_b   5.705
_cell_length_c   9.725
_cell_angle_alpha   82.321
_cell_angle_beta   82.321
_cell_angle_gamma   122.352
_symmetry_Int_Tables_number   1
_cell_volume   256.877
_cell_formula_units_Z   2
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  0.900  0.412  0.163  1.0
  Li  Li1  1  0.412  0.900  0.663  1.0
  Mn  Mn2  1  0.777  0.681  0.576  1.0
  Mn  Mn3  1  0.325  0.253  0.931  1.0
  Mn  Mn4  1  0.681  0.777  0.076  1.0
  Mn  Mn5  1  0.253  0.325  0.431  1.0
  F  F6  1  0.065  0.894  0.405  1.0
  F  F7  1  0.494  0.559  0.757  1.0
  F  F8  1  0.727  0.515  0.994  1.0
  F  F9  1  0.117  0.943  0.097  1.0
  F  F10  1  0.633  0.013  0.167  1.0
  F  F11  1  0.013  0.633  0.667  1.0
  F  F12  1  0.515  0.727  0.494  1.0
  F  F13  1  0.489  0.261  0.534  1.0
  F  F14  1  0.048  0.413  0.333  1.0
  F  F15  1  0.413  0.048  0.833  1.0
  F  F16  1  0.894  0.065  0.905  1.0
  F  F17  1  0.261  0.489  0.034  1.0
  F  F18  1  0.559  0.494  0.257  1.0
  F  F19  1  0.943  0.117  0.597  1.0
[/CIF]
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The crystal structure described by LiMn2F7 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 6-coordinate geometry to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Mn site, Mn(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(7) atom to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(1) and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.705
_cell_length_b   5.705
_cell_length_c   9.725
_cell_angle_alpha   82.321
_cell_angle_beta   82.321
_cell_angle_gamma   122.352
_symmetry_Int_Tables_number   1
_cell_volume   256.877
_cell_formula_units_Z   2
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  0.900  0.412  0.163  1.0
  Li  Li1  1  0.412  0.900  0.663  1.0
  Mn  Mn2  1  0.777  0.681  0.576  1.0
  Mn  Mn3  1  0.325  0.253  0.931  1.0
  Mn  Mn4  1  0.681  0.777  0.076  1.0
  Mn  Mn5  1  0.253  0.325  0.431  1.0
  F  F6  1  0.065  0.894  0.405  1.0
  F  F7  1  0.494  0.559  0.757  1.0
  F  F8  1  0.727  0.515  0.994  1.0
  F  F9  1  0.117  0.943  0.097  1.0
  F  F10  1  0.633  0.013  0.167  1.0
  F  F11  1  0.013  0.633  0.667  1.0
  F  F12  1  0.515  0.727  0.494  1.0
  F  F13  1  0.489  0.261  0.534  1.0
  F  F14  1  0.048  0.413  0.333  1.0
  F  F15  1  0.413  0.048  0.833  1.0
  F  F16  1  0.894  0.065  0.905  1.0
  F  F17  1  0.261  0.489  0.034  1.0
  F  F18  1  0.559  0.494  0.257  1.0
  F  F19  1  0.943  0.117  0.597  1.0
[/CIF]
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