The structure described by Li2BF5 crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent B(1)F4 tetrahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 55°. B(1) is bonded to four equivalent F(2) atoms to form BF4 tetrahedra that share corners with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one B(1) atom. is represented by the CIF file [CIF]
data_Li2BF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.102
_cell_length_b   7.102
_cell_length_c   7.102
_cell_angle_alpha   136.584
_cell_angle_beta   136.584
_cell_angle_gamma   63.079
_symmetry_Int_Tables_number   1
_cell_volume   167.099
_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  0.375  0.125  0.750  1.0
  Li  Li1  1  0.875  0.625  0.250  1.0
  Li  Li2  1  0.375  0.625  0.750  1.0
  Li  Li3  1  0.375  0.625  0.250  1.0
  B  B4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.750  0.250  0.500  1.0
  F  F6  1  0.250  0.750  0.500  1.0
  F  F7  1  0.500  0.500  0.000  1.0
  F  F8  1  0.067  0.845  0.778  1.0
  F  F9  1  0.595  0.317  0.278  1.0
  F  F10  1  0.038  0.317  0.722  1.0
  F  F11  1  0.067  0.288  0.222  1.0
  F  F12  1  0.683  0.405  0.722  1.0
  F  F13  1  0.155  0.933  0.222  1.0
  F  F14  1  0.712  0.933  0.778  1.0
  F  F15  1  0.683  0.962  0.278  1.0
[/CIF]
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The structure described by Li2BF5 crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent B(1)F4 tetrahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 55°. B(1) is bonded to four equivalent F(2) atoms to form BF4 tetrahedra that share corners with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one B(1) atom. is represented by the CIF file [CIF]
data_Li2BF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.102
_cell_length_b   7.102
_cell_length_c   7.102
_cell_angle_alpha   136.584
_cell_angle_beta   136.584
_cell_angle_gamma   63.079
_symmetry_Int_Tables_number   1
_cell_volume   167.099
_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  0.375  0.125  0.750  1.0
  Li  Li1  1  0.875  0.625  0.250  1.0
  Li  Li2  1  0.375  0.625  0.750  1.0
  Li  Li3  1  0.375  0.625  0.250  1.0
  B  B4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.750  0.250  0.500  1.0
  F  F6  1  0.250  0.750  0.500  1.0
  F  F7  1  0.500  0.500  0.000  1.0
  F  F8  1  0.067  0.845  0.778  1.0
  F  F9  1  0.595  0.317  0.278  1.0
  F  F10  1  0.038  0.317  0.722  1.0
  F  F11  1  0.067  0.288  0.222  1.0
  F  F12  1  0.683  0.405  0.722  1.0
  F  F13  1  0.155  0.933  0.222  1.0
  F  F14  1  0.712  0.933  0.778  1.0
  F  F15  1  0.683  0.962  0.278  1.0
[/CIF]
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