The material structure described by ScTlF6 crystallizes in the trigonal R-3 space group. Sc(1) is bonded to six equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. F(1) is bonded in a bent 150 degrees geometry to one Sc(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_ScTlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.797
_cell_length_c   5.797
_cell_angle_alpha   54.797
_cell_angle_beta   54.797
_cell_angle_gamma   54.797
_symmetry_Int_Tables_number   1
_cell_volume   121.074
_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
  Sc  Sc0  1  0.500  0.500  0.500  1.0
  Tl  Tl1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.606  0.874  0.260  1.0
  F  F3  1  0.260  0.606  0.874  1.0
  F  F4  1  0.874  0.260  0.606  1.0
  F  F5  1  0.740  0.394  0.126  1.0
  F  F6  1  0.126  0.740  0.394  1.0
  F  F7  1  0.394  0.126  0.740  1.0
[/CIF]
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The material structure described by ScTlF6 crystallizes in the trigonal R-3 space group. Sc(1) is bonded to six equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent Tl(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. Tl(1) is bonded to six equivalent F(1) atoms to form TlF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles are 40°. F(1) is bonded in a bent 150 degrees geometry to one Sc(1) and one Tl(1) atom. is represented by the CIF file [CIF]
data_ScTlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.797
_cell_length_b   5.797
_cell_length_c   5.797
_cell_angle_alpha   54.797
_cell_angle_beta   54.797
_cell_angle_gamma   54.797
_symmetry_Int_Tables_number   1
_cell_volume   121.074
_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
  Sc  Sc0  1  0.500  0.500  0.500  1.0
  Tl  Tl1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.606  0.874  0.260  1.0
  F  F3  1  0.260  0.606  0.874  1.0
  F  F4  1  0.874  0.260  0.606  1.0
  F  F5  1  0.740  0.394  0.126  1.0
  F  F6  1  0.126  0.740  0.394  1.0
  F  F7  1  0.394  0.126  0.740  1.0
[/CIF]
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