The material described by Li2MnF5 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(5), and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted LiF5 square pyramids that share corners with three equivalent Mn(1)F5 square pyramids and  an edgeedge with one Mn(1)F5 square pyramid. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form MnF5 square pyramids that share corners with three equivalent Li(2)F5 square pyramids and  an edgeedge with one Li(2)F5 square pyramid. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form corner-sharing FLi3Mn tetrahedra. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li2MnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   8.122
_cell_length_c   9.686
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.190
_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  0.521  0.346  0.060  1.0
  Li  Li1  1  0.460  0.383  0.740  1.0
  Li  Li2  1  0.540  0.883  0.760  1.0
  Li  Li3  1  0.479  0.846  0.440  1.0
  Li  Li4  1  0.021  0.154  0.940  1.0
  Li  Li5  1  0.960  0.117  0.260  1.0
  Li  Li6  1  0.040  0.617  0.240  1.0
  Li  Li7  1  0.979  0.654  0.560  1.0
  Mn  Mn8  1  0.468  0.952  0.121  1.0
  Mn  Mn9  1  0.532  0.452  0.379  1.0
  Mn  Mn10  1  0.968  0.548  0.879  1.0
  Mn  Mn11  1  0.032  0.048  0.621  1.0
  F  F12  1  0.734  0.931  0.564  1.0
  F  F13  1  0.749  0.666  0.386  1.0
  F  F14  1  0.702  0.668  0.791  1.0
  F  F15  1  0.638  0.400  0.559  1.0
  F  F16  1  0.618  0.985  0.296  1.0
  F  F17  1  0.382  0.485  0.204  1.0
  F  F18  1  0.362  0.900  0.941  1.0
  F  F19  1  0.298  0.168  0.709  1.0
  F  F20  1  0.251  0.166  0.114  1.0
  F  F21  1  0.266  0.431  0.936  1.0
  F  F22  1  0.234  0.569  0.436  1.0
  F  F23  1  0.249  0.834  0.614  1.0
  F  F24  1  0.202  0.832  0.209  1.0
  F  F25  1  0.138  0.100  0.441  1.0
  F  F26  1  0.118  0.515  0.704  1.0
  F  F27  1  0.882  0.015  0.796  1.0
  F  F28  1  0.862  0.600  0.059  1.0
  F  F29  1  0.798  0.332  0.291  1.0
  F  F30  1  0.751  0.334  0.886  1.0
  F  F31  1  0.766  0.069  0.064  1.0
[/CIF]
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The material described by Li2MnF5 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(5), and two equivalent F(2) atoms. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form distorted LiF5 square pyramids that share corners with three equivalent Mn(1)F5 square pyramids and  an edgeedge with one Mn(1)F5 square pyramid. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(5) atom to form MnF5 square pyramids that share corners with three equivalent Li(2)F5 square pyramids and  an edgeedge with one Li(2)F5 square pyramid. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Mn(1) atom. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), and one Mn(1) atom to form corner-sharing FLi3Mn tetrahedra. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li2MnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.087
_cell_length_b   8.122
_cell_length_c   9.686
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   400.190
_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  0.521  0.346  0.060  1.0
  Li  Li1  1  0.460  0.383  0.740  1.0
  Li  Li2  1  0.540  0.883  0.760  1.0
  Li  Li3  1  0.479  0.846  0.440  1.0
  Li  Li4  1  0.021  0.154  0.940  1.0
  Li  Li5  1  0.960  0.117  0.260  1.0
  Li  Li6  1  0.040  0.617  0.240  1.0
  Li  Li7  1  0.979  0.654  0.560  1.0
  Mn  Mn8  1  0.468  0.952  0.121  1.0
  Mn  Mn9  1  0.532  0.452  0.379  1.0
  Mn  Mn10  1  0.968  0.548  0.879  1.0
  Mn  Mn11  1  0.032  0.048  0.621  1.0
  F  F12  1  0.734  0.931  0.564  1.0
  F  F13  1  0.749  0.666  0.386  1.0
  F  F14  1  0.702  0.668  0.791  1.0
  F  F15  1  0.638  0.400  0.559  1.0
  F  F16  1  0.618  0.985  0.296  1.0
  F  F17  1  0.382  0.485  0.204  1.0
  F  F18  1  0.362  0.900  0.941  1.0
  F  F19  1  0.298  0.168  0.709  1.0
  F  F20  1  0.251  0.166  0.114  1.0
  F  F21  1  0.266  0.431  0.936  1.0
  F  F22  1  0.234  0.569  0.436  1.0
  F  F23  1  0.249  0.834  0.614  1.0
  F  F24  1  0.202  0.832  0.209  1.0
  F  F25  1  0.138  0.100  0.441  1.0
  F  F26  1  0.118  0.515  0.704  1.0
  F  F27  1  0.882  0.015  0.796  1.0
  F  F28  1  0.862  0.600  0.059  1.0
  F  F29  1  0.798  0.332  0.291  1.0
  F  F30  1  0.751  0.334  0.886  1.0
  F  F31  1  0.766  0.069  0.064  1.0
[/CIF]
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