The material described by Ta4BTe8 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent B(1), one Te(1), one Te(2), and two equivalent Te(4) atoms to form a mixture of distorted edge and corner-sharing TaB2Te4 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one B(1), one Te(3), two equivalent Te(1), and two equivalent Te(2) atoms. B(1) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form edge-sharing BTa6 octahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(2) atoms. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(2) atoms. In the third Te site, Te(3) is bonded in a water-like geometry to one Ta(2) and one Te(4) atom. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to two equivalent Ta(1) and one Te(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4BTe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.625
_cell_length_b   11.598
_cell_length_c   16.916
_cell_angle_alpha   89.998
_cell_angle_beta   90.003
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   711.218
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.500  0.074  0.071  1.0
  Ta  Ta1  1  0.500  0.926  0.929  1.0
  Ta  Ta2  1  0.500  0.574  0.429  1.0
  Ta  Ta3  1  0.500  0.426  0.571  1.0
  Ta  Ta4  1  0.000  0.344  0.424  1.0
  Ta  Ta5  1  1.000  0.656  0.576  1.0
  Ta  Ta6  1  0.000  0.844  0.076  1.0
  Ta  Ta7  1  1.000  0.156  0.924  1.0
  B  B8  1  0.000  0.000  1.000  1.0
  B  B9  1  0.000  0.500  0.500  1.0
  Te  Te10  1  0.500  0.298  0.004  1.0
  Te  Te11  1  0.500  0.702  0.996  1.0
  Te  Te12  1  0.500  0.798  0.496  1.0
  Te  Te13  1  0.500  0.202  0.504  1.0
  Te  Te14  1  0.500  0.413  0.309  1.0
  Te  Te15  1  0.500  0.587  0.691  1.0
  Te  Te16  1  0.500  0.913  0.191  1.0
  Te  Te17  1  0.500  0.087  0.809  1.0
  Te  Te18  1  1.000  0.130  0.328  1.0
  Te  Te19  1  1.000  0.870  0.672  1.0
  Te  Te20  1  1.000  0.630  0.172  1.0
  Te  Te21  1  0.000  0.370  0.828  1.0
  Te  Te22  1  1.000  0.204  0.170  1.0
  Te  Te23  1  0.000  0.796  0.830  1.0
  Te  Te24  1  0.000  0.704  0.330  1.0
  Te  Te25  1  0.000  0.296  0.670  1.0
[/CIF]
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The material described by Ta4BTe8 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent B(1), one Te(1), one Te(2), and two equivalent Te(4) atoms to form a mixture of distorted edge and corner-sharing TaB2Te4 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one B(1), one Te(3), two equivalent Te(1), and two equivalent Te(2) atoms. B(1) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form edge-sharing BTa6 octahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(2) atoms. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Ta(1) and two equivalent Ta(2) atoms. In the third Te site, Te(3) is bonded in a water-like geometry to one Ta(2) and one Te(4) atom. In the fourth Te site, Te(4) is bonded in a 3-coordinate geometry to two equivalent Ta(1) and one Te(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta4BTe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.625
_cell_length_b   11.598
_cell_length_c   16.916
_cell_angle_alpha   89.998
_cell_angle_beta   90.003
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   711.218
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.500  0.074  0.071  1.0
  Ta  Ta1  1  0.500  0.926  0.929  1.0
  Ta  Ta2  1  0.500  0.574  0.429  1.0
  Ta  Ta3  1  0.500  0.426  0.571  1.0
  Ta  Ta4  1  0.000  0.344  0.424  1.0
  Ta  Ta5  1  1.000  0.656  0.576  1.0
  Ta  Ta6  1  0.000  0.844  0.076  1.0
  Ta  Ta7  1  1.000  0.156  0.924  1.0
  B  B8  1  0.000  0.000  1.000  1.0
  B  B9  1  0.000  0.500  0.500  1.0
  Te  Te10  1  0.500  0.298  0.004  1.0
  Te  Te11  1  0.500  0.702  0.996  1.0
  Te  Te12  1  0.500  0.798  0.496  1.0
  Te  Te13  1  0.500  0.202  0.504  1.0
  Te  Te14  1  0.500  0.413  0.309  1.0
  Te  Te15  1  0.500  0.587  0.691  1.0
  Te  Te16  1  0.500  0.913  0.191  1.0
  Te  Te17  1  0.500  0.087  0.809  1.0
  Te  Te18  1  1.000  0.130  0.328  1.0
  Te  Te19  1  1.000  0.870  0.672  1.0
  Te  Te20  1  1.000  0.630  0.172  1.0
  Te  Te21  1  0.000  0.370  0.828  1.0
  Te  Te22  1  1.000  0.204  0.170  1.0
  Te  Te23  1  0.000  0.796  0.830  1.0
  Te  Te24  1  0.000  0.704  0.330  1.0
  Te  Te25  1  0.000  0.296  0.670  1.0
[/CIF]
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