The material described by NaBiTe2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form NaTe6 octahedra that share corners with six equivalent Na(1)Te6 octahedra, edges with four equivalent Na(1)Te6 octahedra, and edges with eight equivalent Bi(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form BiTe6 octahedra that share corners with six equivalent Bi(1)Te6 octahedra, edges with four equivalent Bi(1)Te6 octahedra, and edges with eight equivalent Na(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Na(1) and four equivalent Bi(1) atoms to form TeNa2Bi4 octahedra that share corners with six equivalent Te(1)Na2Bi4 octahedra, edges with four equivalent Te(1)Na2Bi4 octahedra, and edges with eight equivalent Te(2)Na4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Te site, Te(2) is bonded to four equivalent Na(1) and two equivalent Bi(1) atoms to form TeNa4Bi2 octahedra that share corners with six equivalent Te(2)Na4Bi2 octahedra, edges with four equivalent Te(2)Na4Bi2 octahedra, and edges with eight equivalent Te(1)Na2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaBiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.531
_cell_length_b   4.531
_cell_length_c   6.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.762
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Te  Te2  1  0.000  0.000  0.500  1.0
  Te  Te3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by NaBiTe2 crystallizes in the tetragonal P4/mmm space group. Na(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form NaTe6 octahedra that share corners with six equivalent Na(1)Te6 octahedra, edges with four equivalent Na(1)Te6 octahedra, and edges with eight equivalent Bi(1)Te6 octahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form BiTe6 octahedra that share corners with six equivalent Bi(1)Te6 octahedra, edges with four equivalent Bi(1)Te6 octahedra, and edges with eight equivalent Na(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Na(1) and four equivalent Bi(1) atoms to form TeNa2Bi4 octahedra that share corners with six equivalent Te(1)Na2Bi4 octahedra, edges with four equivalent Te(1)Na2Bi4 octahedra, and edges with eight equivalent Te(2)Na4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the second Te site, Te(2) is bonded to four equivalent Na(1) and two equivalent Bi(1) atoms to form TeNa4Bi2 octahedra that share corners with six equivalent Te(2)Na4Bi2 octahedra, edges with four equivalent Te(2)Na4Bi2 octahedra, and edges with eight equivalent Te(1)Na2Bi4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaBiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.531
_cell_length_b   4.531
_cell_length_c   6.320
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   129.762
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  Te  Te2  1  0.000  0.000  0.500  1.0
  Te  Te3  1  0.500  0.500  0.000  1.0
[/CIF]
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