The material described by BaTiF6 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to twelve equivalent F(1) atoms to form BaF12 cuboctahedra that share corners with six equivalent Ti(1)F6 octahedra, edges with six equivalent Ba(1)F12 cuboctahedra, and faces with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 36°. Ti(1) is bonded to six equivalent F(1) atoms to form TiF6 octahedra that share corners with six equivalent Ba(1)F12 cuboctahedra and faces with two equivalent Ba(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_BaTiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.912
_cell_length_b   4.912
_cell_length_c   4.912
_cell_angle_alpha   97.909
_cell_angle_beta   97.909
_cell_angle_gamma   97.909
_symmetry_Int_Tables_number   1
_cell_volume   114.790
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  F  F2  1  0.423  0.773  0.773  1.0
  F  F3  1  0.773  0.773  0.423  1.0
  F  F4  1  0.577  0.227  0.227  1.0
  F  F5  1  0.227  0.577  0.227  1.0
  F  F6  1  0.227  0.227  0.577  1.0
  F  F7  1  0.773  0.423  0.773  1.0
[/CIF]
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The material described by BaTiF6 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to twelve equivalent F(1) atoms to form BaF12 cuboctahedra that share corners with six equivalent Ti(1)F6 octahedra, edges with six equivalent Ba(1)F12 cuboctahedra, and faces with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 36°. Ti(1) is bonded to six equivalent F(1) atoms to form TiF6 octahedra that share corners with six equivalent Ba(1)F12 cuboctahedra and faces with two equivalent Ba(1)F12 cuboctahedra. F(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_BaTiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.912
_cell_length_b   4.912
_cell_length_c   4.912
_cell_angle_alpha   97.909
_cell_angle_beta   97.909
_cell_angle_gamma   97.909
_symmetry_Int_Tables_number   1
_cell_volume   114.790
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.500  1.0
  F  F2  1  0.423  0.773  0.773  1.0
  F  F3  1  0.773  0.773  0.423  1.0
  F  F4  1  0.577  0.227  0.227  1.0
  F  F5  1  0.227  0.577  0.227  1.0
  F  F6  1  0.227  0.227  0.577  1.0
  F  F7  1  0.773  0.423  0.773  1.0
[/CIF]
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