The material described by Li2MnF5 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(4), one F(5), and two equivalent F(1) atoms to form LiF5 square pyramids that share corners with four equivalent Mn(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, and edges with three equivalent Li(2)F5 square pyramids. The corner-sharing octahedral tilt angles range from 45-58°. In the second Li site, Li(2) is bonded to one F(2), one F(3), one F(5), and two equivalent F(1) atoms to form LiF5 square pyramids that share corners with four equivalent Mn(1)F6 octahedra, corners with two equivalent Li(2)F5 square pyramids, and edges with three equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 42-57°. Mn(1) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with four equivalent Li(1)F5 square pyramids, corners with four equivalent Li(2)F5 square pyramids, and edges with two equivalent Mn(1)F6 octahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Li(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. 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 Crystallographic Information File (CIF) [CIF]
data_Li2MnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.068
_cell_length_b   7.441
_cell_length_c   8.517
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   384.545
_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  0.244  0.078  0.369  1.0
  Li  Li1  1  0.756  0.080  0.363  1.0
  Li  Li2  1  0.756  0.420  0.863  1.0
  Li  Li3  1  0.244  0.422  0.869  1.0
  Li  Li4  1  0.744  0.578  0.131  1.0
  Li  Li5  1  0.256  0.580  0.137  1.0
  Li  Li6  1  0.256  0.920  0.637  1.0
  Li  Li7  1  0.744  0.922  0.631  1.0
  Mn  Mn8  1  0.008  0.983  0.004  1.0
  Mn  Mn9  1  0.008  0.517  0.504  1.0
  Mn  Mn10  1  0.508  0.483  0.496  1.0
  Mn  Mn11  1  0.508  0.017  0.996  1.0
  F  F12  1  0.001  0.996  0.509  1.0
  F  F13  1  0.506  0.913  0.798  1.0
  F  F14  1  0.272  0.841  0.074  1.0
  F  F15  1  0.742  0.840  0.072  1.0
  F  F16  1  0.010  0.874  0.810  1.0
  F  F17  1  0.010  0.626  0.310  1.0
  F  F18  1  0.742  0.660  0.572  1.0
  F  F19  1  0.272  0.659  0.574  1.0
  F  F20  1  0.506  0.587  0.298  1.0
  F  F21  1  0.001  0.504  0.009  1.0
  F  F22  1  0.501  0.496  0.991  1.0
  F  F23  1  0.006  0.413  0.702  1.0
  F  F24  1  0.772  0.341  0.426  1.0
  F  F25  1  0.242  0.340  0.428  1.0
  F  F26  1  0.510  0.374  0.690  1.0
  F  F27  1  0.510  0.126  0.190  1.0
  F  F28  1  0.242  0.160  0.928  1.0
  F  F29  1  0.772  0.159  0.926  1.0
  F  F30  1  0.006  0.087  0.202  1.0
  F  F31  1  0.501  0.004  0.491  1.0
[/CIF]
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The material described by Li2MnF5 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(4), one F(5), and two equivalent F(1) atoms to form LiF5 square pyramids that share corners with four equivalent Mn(1)F6 octahedra, corners with two equivalent Li(1)F5 square pyramids, and edges with three equivalent Li(2)F5 square pyramids. The corner-sharing octahedral tilt angles range from 45-58°. In the second Li site, Li(2) is bonded to one F(2), one F(3), one F(5), and two equivalent F(1) atoms to form LiF5 square pyramids that share corners with four equivalent Mn(1)F6 octahedra, corners with two equivalent Li(2)F5 square pyramids, and edges with three equivalent Li(1)F5 square pyramids. The corner-sharing octahedral tilt angles range from 42-57°. Mn(1) is bonded to one F(2), one F(5), two equivalent F(3), and two equivalent F(4) atoms to form MnF6 octahedra that share corners with four equivalent Li(1)F5 square pyramids, corners with four equivalent Li(2)F5 square pyramids, and edges with two equivalent Mn(1)F6 octahedra. There are five inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Li(2) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. 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 Crystallographic Information File (CIF) [CIF]
data_Li2MnF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.068
_cell_length_b   7.441
_cell_length_c   8.517
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   384.545
_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  0.244  0.078  0.369  1.0
  Li  Li1  1  0.756  0.080  0.363  1.0
  Li  Li2  1  0.756  0.420  0.863  1.0
  Li  Li3  1  0.244  0.422  0.869  1.0
  Li  Li4  1  0.744  0.578  0.131  1.0
  Li  Li5  1  0.256  0.580  0.137  1.0
  Li  Li6  1  0.256  0.920  0.637  1.0
  Li  Li7  1  0.744  0.922  0.631  1.0
  Mn  Mn8  1  0.008  0.983  0.004  1.0
  Mn  Mn9  1  0.008  0.517  0.504  1.0
  Mn  Mn10  1  0.508  0.483  0.496  1.0
  Mn  Mn11  1  0.508  0.017  0.996  1.0
  F  F12  1  0.001  0.996  0.509  1.0
  F  F13  1  0.506  0.913  0.798  1.0
  F  F14  1  0.272  0.841  0.074  1.0
  F  F15  1  0.742  0.840  0.072  1.0
  F  F16  1  0.010  0.874  0.810  1.0
  F  F17  1  0.010  0.626  0.310  1.0
  F  F18  1  0.742  0.660  0.572  1.0
  F  F19  1  0.272  0.659  0.574  1.0
  F  F20  1  0.506  0.587  0.298  1.0
  F  F21  1  0.001  0.504  0.009  1.0
  F  F22  1  0.501  0.496  0.991  1.0
  F  F23  1  0.006  0.413  0.702  1.0
  F  F24  1  0.772  0.341  0.426  1.0
  F  F25  1  0.242  0.340  0.428  1.0
  F  F26  1  0.510  0.374  0.690  1.0
  F  F27  1  0.510  0.126  0.190  1.0
  F  F28  1  0.242  0.160  0.928  1.0
  F  F29  1  0.772  0.159  0.926  1.0
  F  F30  1  0.006  0.087  0.202  1.0
  F  F31  1  0.501  0.004  0.491  1.0
[/CIF]
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