The material structure described by Sc3TlB is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Sc(1) is bonded in a linear geometry to four equivalent Tl(1) and two equivalent B(1) atoms. Tl(1) is bonded to twelve equivalent Sc(1) atoms to form TlSc12 cuboctahedra that share corners with twelve equivalent Tl(1)Sc12 cuboctahedra, faces with six equivalent Tl(1)Sc12 cuboctahedra, and faces with eight equivalent B(1)Sc6 octahedra. B(1) is bonded to six equivalent Sc(1) atoms to form BSc6 octahedra that share corners with six equivalent B(1)Sc6 octahedra and faces with eight equivalent Tl(1)Sc12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3TlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.690
_cell_length_b   4.690
_cell_length_c   4.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   103.177
_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  0.000  0.500  0.500  1.0
  Sc  Sc1  1  0.500  0.000  0.500  1.0
  Sc  Sc2  1  0.500  0.500  0.000  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  B  B4  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by Sc3TlB is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Sc(1) is bonded in a linear geometry to four equivalent Tl(1) and two equivalent B(1) atoms. Tl(1) is bonded to twelve equivalent Sc(1) atoms to form TlSc12 cuboctahedra that share corners with twelve equivalent Tl(1)Sc12 cuboctahedra, faces with six equivalent Tl(1)Sc12 cuboctahedra, and faces with eight equivalent B(1)Sc6 octahedra. B(1) is bonded to six equivalent Sc(1) atoms to form BSc6 octahedra that share corners with six equivalent B(1)Sc6 octahedra and faces with eight equivalent Tl(1)Sc12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3TlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.690
_cell_length_b   4.690
_cell_length_c   4.690
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   103.177
_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  0.000  0.500  0.500  1.0
  Sc  Sc1  1  0.500  0.000  0.500  1.0
  Sc  Sc2  1  0.500  0.500  0.000  1.0
  Tl  Tl3  1  0.000  0.000  0.000  1.0
  B  B4  1  0.500  0.500  0.500  1.0
[/CIF]
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