The material structure described by Li3MnF7 crystallizes in the trigonal R3m space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. Mn(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form MnF6 octahedra that share corners with nine equivalent Li(1)F4 tetrahedra. There are three 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 trigonal non-coplanar geometry to three equivalent Li(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li3MnF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.744
_cell_length_b   5.744
_cell_length_c   5.744
_cell_angle_alpha   64.353
_cell_angle_beta   64.353
_cell_angle_gamma   64.353
_symmetry_Int_Tables_number   1
_cell_volume   146.797
_cell_formula_units_Z   1
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  0.623  0.103  0.623  1.0
  Li  Li1  1  0.103  0.623  0.623  1.0
  Li  Li2  1  0.623  0.623  0.103  1.0
  Mn  Mn3  1  0.002  0.002  0.002  1.0
  F  F4  1  0.785  0.210  0.785  1.0
  F  F5  1  0.210  0.785  0.785  1.0
  F  F6  1  0.785  0.785  0.210  1.0
  F  F7  1  0.747  0.747  0.747  1.0
  F  F8  1  0.229  0.788  0.229  1.0
  F  F9  1  0.229  0.229  0.788  1.0
  F  F10  1  0.788  0.229  0.229  1.0
[/CIF]
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The material structure described by Li3MnF7 crystallizes in the trigonal R3m space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra and corners with four equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. Mn(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form MnF6 octahedra that share corners with nine equivalent Li(1)F4 tetrahedra. There are three 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 trigonal non-coplanar geometry to three equivalent Li(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_Li3MnF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.744
_cell_length_b   5.744
_cell_length_c   5.744
_cell_angle_alpha   64.353
_cell_angle_beta   64.353
_cell_angle_gamma   64.353
_symmetry_Int_Tables_number   1
_cell_volume   146.797
_cell_formula_units_Z   1
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  0.623  0.103  0.623  1.0
  Li  Li1  1  0.103  0.623  0.623  1.0
  Li  Li2  1  0.623  0.623  0.103  1.0
  Mn  Mn3  1  0.002  0.002  0.002  1.0
  F  F4  1  0.785  0.210  0.785  1.0
  F  F5  1  0.210  0.785  0.785  1.0
  F  F6  1  0.785  0.785  0.210  1.0
  F  F7  1  0.747  0.747  0.747  1.0
  F  F8  1  0.229  0.788  0.229  1.0
  F  F9  1  0.229  0.229  0.788  1.0
  F  F10  1  0.788  0.229  0.229  1.0
[/CIF]
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