The crystal structure described by Ba6Tl2NCl is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a linear geometry to four equivalent Tl(1), one N(1), and one Cl(1) atom. Tl(1) is bonded to twelve equivalent Ba(1) atoms to form TlBa12 cuboctahedra that share corners with twelve equivalent Tl(1)Ba12 cuboctahedra, faces with six equivalent Tl(1)Ba12 cuboctahedra, faces with four equivalent N(1)Ba6 octahedra, and faces with four equivalent Cl(1)Ba6 octahedra. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Cl(1)Ba6 octahedra and faces with eight equivalent Tl(1)Ba12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to six equivalent Ba(1) atoms to form ClBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra and faces with eight equivalent Tl(1)Ba12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Tl2NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.293
_cell_length_b   8.293
_cell_length_c   8.293
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   403.329
_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  0.268  0.732  0.732  1.0
  Ba  Ba1  1  0.268  0.732  0.268  1.0
  Ba  Ba2  1  0.732  0.268  0.732  1.0
  Ba  Ba3  1  0.732  0.732  0.268  1.0
  Ba  Ba4  1  0.268  0.268  0.732  1.0
  Ba  Ba5  1  0.732  0.268  0.268  1.0
  Tl  Tl6  1  0.250  0.250  0.250  1.0
  Tl  Tl7  1  0.750  0.750  0.750  1.0
  N  N8  1  0.500  0.500  0.500  1.0
  Cl  Cl9  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ba6Tl2NCl is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded in a linear geometry to four equivalent Tl(1), one N(1), and one Cl(1) atom. Tl(1) is bonded to twelve equivalent Ba(1) atoms to form TlBa12 cuboctahedra that share corners with twelve equivalent Tl(1)Ba12 cuboctahedra, faces with six equivalent Tl(1)Ba12 cuboctahedra, faces with four equivalent N(1)Ba6 octahedra, and faces with four equivalent Cl(1)Ba6 octahedra. N(1) is bonded to six equivalent Ba(1) atoms to form NBa6 octahedra that share corners with six equivalent Cl(1)Ba6 octahedra and faces with eight equivalent Tl(1)Ba12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to six equivalent Ba(1) atoms to form ClBa6 octahedra that share corners with six equivalent N(1)Ba6 octahedra and faces with eight equivalent Tl(1)Ba12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Tl2NCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.293
_cell_length_b   8.293
_cell_length_c   8.293
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   403.329
_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  0.268  0.732  0.732  1.0
  Ba  Ba1  1  0.268  0.732  0.268  1.0
  Ba  Ba2  1  0.732  0.268  0.732  1.0
  Ba  Ba3  1  0.732  0.732  0.268  1.0
  Ba  Ba4  1  0.268  0.268  0.732  1.0
  Ba  Ba5  1  0.732  0.268  0.268  1.0
  Tl  Tl6  1  0.250  0.250  0.250  1.0
  Tl  Tl7  1  0.750  0.750  0.750  1.0
  N  N8  1  0.500  0.500  0.500  1.0
  Cl  Cl9  1  0.000  0.000  0.000  1.0
[/CIF]
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