The material structure described by LiMn2F7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), one F(5), and one F(6) 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(4), one F(5), one F(6), and one F(7) atom to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 16-51°. In the second Mn site, Mn(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 16-51°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) 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 water-like geometry to one Li(1) and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Mn(1) and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.104
_cell_length_b   8.100
_cell_length_c   8.302
_cell_angle_alpha   90.000
_cell_angle_beta   80.229
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.009
_cell_formula_units_Z   4
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  0.092  0.652  1.0
  Li  Li1  1  0.372  0.592  0.848  1.0
  Li  Li2  1  0.628  0.408  0.152  1.0
  Li  Li3  1  0.872  0.908  0.348  1.0
  Mn  Mn4  1  0.035  0.718  0.707  1.0
  Mn  Mn5  1  0.302  0.382  0.419  1.0
  Mn  Mn6  1  0.198  0.882  0.081  1.0
  Mn  Mn7  1  0.465  0.218  0.793  1.0
  Mn  Mn8  1  0.535  0.782  0.207  1.0
  Mn  Mn9  1  0.802  0.118  0.919  1.0
  Mn  Mn10  1  0.698  0.618  0.581  1.0
  Mn  Mn11  1  0.965  0.282  0.293  1.0
  F  F12  1  0.052  0.062  0.144  1.0
  F  F13  1  0.145  0.423  0.229  1.0
  F  F14  1  0.051  0.765  0.229  1.0
  F  F15  1  0.112  0.213  0.446  1.0
  F  F16  1  0.152  0.692  0.887  1.0
  F  F17  1  0.193  0.866  0.611  1.0
  F  F18  1  0.172  0.515  0.577  1.0
  F  F19  1  0.388  0.713  0.054  1.0
  F  F20  1  0.449  0.265  0.271  1.0
  F  F21  1  0.355  0.923  0.271  1.0
  F  F22  1  0.328  0.015  0.923  1.0
  F  F23  1  0.307  0.366  0.889  1.0
  F  F24  1  0.348  0.192  0.613  1.0
  F  F25  1  0.448  0.562  0.356  1.0
  F  F26  1  0.552  0.438  0.644  1.0
  F  F27  1  0.652  0.808  0.387  1.0
  F  F28  1  0.693  0.634  0.111  1.0
  F  F29  1  0.672  0.985  0.077  1.0
  F  F30  1  0.645  0.077  0.729  1.0
  F  F31  1  0.551  0.735  0.729  1.0
  F  F32  1  0.612  0.287  0.946  1.0
  F  F33  1  0.828  0.485  0.423  1.0
  F  F34  1  0.807  0.134  0.389  1.0
  F  F35  1  0.848  0.308  0.113  1.0
  F  F36  1  0.888  0.787  0.554  1.0
  F  F37  1  0.949  0.235  0.771  1.0
  F  F38  1  0.855  0.577  0.771  1.0
  F  F39  1  0.948  0.938  0.856  1.0
[/CIF]
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The material structure described by LiMn2F7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), one F(5), and one F(6) 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(4), one F(5), one F(6), and one F(7) atom to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 16-51°. In the second Mn site, Mn(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles range from 16-51°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one Mn(1), and one Mn(2) 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 water-like geometry to one Li(1) and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Li(1) and one Mn(1) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Mn(1) and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.104
_cell_length_b   8.100
_cell_length_c   8.302
_cell_angle_alpha   90.000
_cell_angle_beta   80.229
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   537.009
_cell_formula_units_Z   4
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  0.092  0.652  1.0
  Li  Li1  1  0.372  0.592  0.848  1.0
  Li  Li2  1  0.628  0.408  0.152  1.0
  Li  Li3  1  0.872  0.908  0.348  1.0
  Mn  Mn4  1  0.035  0.718  0.707  1.0
  Mn  Mn5  1  0.302  0.382  0.419  1.0
  Mn  Mn6  1  0.198  0.882  0.081  1.0
  Mn  Mn7  1  0.465  0.218  0.793  1.0
  Mn  Mn8  1  0.535  0.782  0.207  1.0
  Mn  Mn9  1  0.802  0.118  0.919  1.0
  Mn  Mn10  1  0.698  0.618  0.581  1.0
  Mn  Mn11  1  0.965  0.282  0.293  1.0
  F  F12  1  0.052  0.062  0.144  1.0
  F  F13  1  0.145  0.423  0.229  1.0
  F  F14  1  0.051  0.765  0.229  1.0
  F  F15  1  0.112  0.213  0.446  1.0
  F  F16  1  0.152  0.692  0.887  1.0
  F  F17  1  0.193  0.866  0.611  1.0
  F  F18  1  0.172  0.515  0.577  1.0
  F  F19  1  0.388  0.713  0.054  1.0
  F  F20  1  0.449  0.265  0.271  1.0
  F  F21  1  0.355  0.923  0.271  1.0
  F  F22  1  0.328  0.015  0.923  1.0
  F  F23  1  0.307  0.366  0.889  1.0
  F  F24  1  0.348  0.192  0.613  1.0
  F  F25  1  0.448  0.562  0.356  1.0
  F  F26  1  0.552  0.438  0.644  1.0
  F  F27  1  0.652  0.808  0.387  1.0
  F  F28  1  0.693  0.634  0.111  1.0
  F  F29  1  0.672  0.985  0.077  1.0
  F  F30  1  0.645  0.077  0.729  1.0
  F  F31  1  0.551  0.735  0.729  1.0
  F  F32  1  0.612  0.287  0.946  1.0
  F  F33  1  0.828  0.485  0.423  1.0
  F  F34  1  0.807  0.134  0.389  1.0
  F  F35  1  0.848  0.308  0.113  1.0
  F  F36  1  0.888  0.787  0.554  1.0
  F  F37  1  0.949  0.235  0.771  1.0
  F  F38  1  0.855  0.577  0.771  1.0
  F  F39  1  0.948  0.938  0.856  1.0
[/CIF]
.