The compound described by Ta5B6 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one B(3) and six equivalent B(2) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(3) atoms. In the third Ta site, Ta(3) is bonded to four equivalent B(3) and eight equivalent B(1) atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ta(2), four equivalent Ta(3), one B(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Ta(2), six equivalent Ta(1), and two equivalent B(2) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ta(1), two equivalent Ta(3), four equivalent Ta(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Ta5B6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.149
_cell_length_b   3.287
_cell_length_c   11.443
_cell_angle_alpha   90.000
_cell_angle_beta   97.909
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.329
_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
  Ta  Ta0  1  0.194  0.500  0.389  1.0
  Ta  Ta1  1  0.806  0.500  0.611  1.0
  Ta  Ta2  1  0.386  0.000  0.771  1.0
  Ta  Ta3  1  0.614  0.000  0.229  1.0
  Ta  Ta4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.460  0.500  0.921  1.0
  B  B6  1  0.540  0.500  0.079  1.0
  B  B7  1  0.273  0.000  0.547  1.0
  B  B8  1  0.727  0.000  0.453  1.0
  B  B9  1  0.082  0.500  0.165  1.0
  B  B10  1  0.918  0.500  0.835  1.0
[/CIF]
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The compound described by Ta5B6 crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 7-coordinate geometry to one B(3) and six equivalent B(2) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(3) atoms. In the third Ta site, Ta(3) is bonded to four equivalent B(3) and eight equivalent B(1) atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ta(2), four equivalent Ta(3), one B(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Ta(2), six equivalent Ta(1), and two equivalent B(2) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Ta(1), two equivalent Ta(3), four equivalent Ta(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Ta5B6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.149
_cell_length_b   3.287
_cell_length_c   11.443
_cell_angle_alpha   90.000
_cell_angle_beta   97.909
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.329
_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
  Ta  Ta0  1  0.194  0.500  0.389  1.0
  Ta  Ta1  1  0.806  0.500  0.611  1.0
  Ta  Ta2  1  0.386  0.000  0.771  1.0
  Ta  Ta3  1  0.614  0.000  0.229  1.0
  Ta  Ta4  1  0.000  0.000  0.000  1.0
  B  B5  1  0.460  0.500  0.921  1.0
  B  B6  1  0.540  0.500  0.079  1.0
  B  B7  1  0.273  0.000  0.547  1.0
  B  B8  1  0.727  0.000  0.453  1.0
  B  B9  1  0.082  0.500  0.165  1.0
  B  B10  1  0.918  0.500  0.835  1.0
[/CIF]
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