The material structure described by LiTaF6 crystallizes in the trigonal R-3 space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ta(1)F6 octahedra. The corner-sharing octahedral tilt angles are 33°. Ta(1) is bonded to six equivalent F(1) atoms to form TaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 33°. F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Ta(1) atom. is represented by the CIF card [CIF]
data_LiTaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.421
_cell_length_c   5.421
_cell_angle_alpha   56.947
_cell_angle_beta   56.947
_cell_angle_gamma   56.947
_symmetry_Int_Tables_number   1
_cell_volume   104.741
_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  0.500  0.500  0.500  1.0
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.350  0.139  0.755  1.0
  F  F3  1  0.755  0.350  0.139  1.0
  F  F4  1  0.139  0.755  0.350  1.0
  F  F5  1  0.650  0.861  0.245  1.0
  F  F6  1  0.245  0.650  0.861  1.0
  F  F7  1  0.861  0.245  0.650  1.0
[/CIF]
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The material structure described by LiTaF6 crystallizes in the trigonal R-3 space group. Li(1) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Ta(1)F6 octahedra. The corner-sharing octahedral tilt angles are 33°. Ta(1) is bonded to six equivalent F(1) atoms to form TaF6 octahedra that share corners with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 33°. F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Ta(1) atom. is represented by the CIF card [CIF]
data_LiTaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.421
_cell_length_c   5.421
_cell_angle_alpha   56.947
_cell_angle_beta   56.947
_cell_angle_gamma   56.947
_symmetry_Int_Tables_number   1
_cell_volume   104.741
_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  0.500  0.500  0.500  1.0
  Ta  Ta1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.350  0.139  0.755  1.0
  F  F3  1  0.755  0.350  0.139  1.0
  F  F4  1  0.139  0.755  0.350  1.0
  F  F5  1  0.650  0.861  0.245  1.0
  F  F6  1  0.245  0.650  0.861  1.0
  F  F7  1  0.861  0.245  0.650  1.0
[/CIF]
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