The material structure described by LiMn2F7 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one F(1), one F(3), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(2)F6 octahedra and corners with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. 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(6), and one F(7) atom to form distorted MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra, and edges with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Mn site, Mn(2) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(7) atoms to form distorted MnF6 octahedra that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mn(2) 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 distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   6.743
_cell_length_c   8.395
_cell_angle_alpha   109.592
_cell_angle_beta   101.049
_cell_angle_gamma   86.466
_symmetry_Int_Tables_number   1
_cell_volume   293.809
_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  0.128  0.020  0.754  1.0
  Li  Li1  1  0.872  0.980  0.246  1.0
  Mn  Mn2  1  0.719  0.718  0.818  1.0
  Mn  Mn3  1  0.206  0.478  0.672  1.0
  Mn  Mn4  1  0.794  0.522  0.328  1.0
  Mn  Mn5  1  0.281  0.282  0.182  1.0
  F  F6  1  0.332  0.176  0.960  1.0
  F  F7  1  0.070  0.587  0.870  1.0
  F  F8  1  0.842  0.965  0.822  1.0
  F  F9  1  0.566  0.456  0.777  1.0
  F  F10  1  0.103  0.209  0.627  1.0
  F  F11  1  0.316  0.751  0.697  1.0
  F  F12  1  0.798  0.593  0.578  1.0
  F  F13  1  0.202  0.407  0.422  1.0
  F  F14  1  0.684  0.249  0.303  1.0
  F  F15  1  0.897  0.791  0.373  1.0
  F  F16  1  0.434  0.544  0.223  1.0
  F  F17  1  0.158  0.035  0.178  1.0
  F  F18  1  0.930  0.413  0.130  1.0
  F  F19  1  0.668  0.824  0.040  1.0
[/CIF]
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The material structure described by LiMn2F7 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one F(1), one F(3), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent Mn(2)F6 octahedra and corners with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-56°. 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(6), and one F(7) atom to form distorted MnF6 octahedra that share  a cornercorner with one Mn(2)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra, and edges with two equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Mn site, Mn(2) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(7) atoms to form distorted MnF6 octahedra that share  a cornercorner with one Mn(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one Mn(2)F6 octahedra, and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the second F site, F(2) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Mn(1) and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mn(2) 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 distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   6.743
_cell_length_c   8.395
_cell_angle_alpha   109.592
_cell_angle_beta   101.049
_cell_angle_gamma   86.466
_symmetry_Int_Tables_number   1
_cell_volume   293.809
_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  0.128  0.020  0.754  1.0
  Li  Li1  1  0.872  0.980  0.246  1.0
  Mn  Mn2  1  0.719  0.718  0.818  1.0
  Mn  Mn3  1  0.206  0.478  0.672  1.0
  Mn  Mn4  1  0.794  0.522  0.328  1.0
  Mn  Mn5  1  0.281  0.282  0.182  1.0
  F  F6  1  0.332  0.176  0.960  1.0
  F  F7  1  0.070  0.587  0.870  1.0
  F  F8  1  0.842  0.965  0.822  1.0
  F  F9  1  0.566  0.456  0.777  1.0
  F  F10  1  0.103  0.209  0.627  1.0
  F  F11  1  0.316  0.751  0.697  1.0
  F  F12  1  0.798  0.593  0.578  1.0
  F  F13  1  0.202  0.407  0.422  1.0
  F  F14  1  0.684  0.249  0.303  1.0
  F  F15  1  0.897  0.791  0.373  1.0
  F  F16  1  0.434  0.544  0.223  1.0
  F  F17  1  0.158  0.035  0.178  1.0
  F  F18  1  0.930  0.413  0.130  1.0
  F  F19  1  0.668  0.824  0.040  1.0
[/CIF]
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