The material described by Tb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. B(1) is bonded to six equivalent Tb(2) atoms to form face-sharing BTb6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Tb(1) and five equivalent Tb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb5Si3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.596
_cell_length_b   8.596
_cell_length_c   6.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   408.118
_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
  Tb  Tb0  1  0.667  0.333  0.000  1.0
  Tb  Tb1  1  0.333  0.667  0.000  1.0
  Tb  Tb2  1  0.333  0.667  0.500  1.0
  Tb  Tb3  1  0.667  0.333  0.500  1.0
  Tb  Tb4  1  0.759  0.759  0.750  1.0
  Tb  Tb5  1  0.241  0.000  0.750  1.0
  Tb  Tb6  1  0.000  0.241  0.750  1.0
  Tb  Tb7  1  0.241  0.241  0.250  1.0
  Tb  Tb8  1  0.759  0.000  0.250  1.0
  Tb  Tb9  1  0.000  0.759  0.250  1.0
  Si  Si10  1  0.400  0.400  0.750  1.0
  Si  Si11  1  0.600  0.000  0.750  1.0
  Si  Si12  1  0.000  0.600  0.750  1.0
  Si  Si13  1  0.600  0.600  0.250  1.0
  Si  Si14  1  0.400  0.000  0.250  1.0
  Si  Si15  1  0.000  0.400  0.250  1.0
  B  B16  1  0.000  0.000  0.000  1.0
  B  B17  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by Tb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 6-coordinate geometry to six equivalent Si(1) atoms. In the second Tb site, Tb(2) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent Si(1) atoms. B(1) is bonded to six equivalent Tb(2) atoms to form face-sharing BTb6 octahedra. Si(1) is bonded in a 9-coordinate geometry to four equivalent Tb(1) and five equivalent Tb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb5Si3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.596
_cell_length_b   8.596
_cell_length_c   6.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   408.118
_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
  Tb  Tb0  1  0.667  0.333  0.000  1.0
  Tb  Tb1  1  0.333  0.667  0.000  1.0
  Tb  Tb2  1  0.333  0.667  0.500  1.0
  Tb  Tb3  1  0.667  0.333  0.500  1.0
  Tb  Tb4  1  0.759  0.759  0.750  1.0
  Tb  Tb5  1  0.241  0.000  0.750  1.0
  Tb  Tb6  1  0.000  0.241  0.750  1.0
  Tb  Tb7  1  0.241  0.241  0.250  1.0
  Tb  Tb8  1  0.759  0.000  0.250  1.0
  Tb  Tb9  1  0.000  0.759  0.250  1.0
  Si  Si10  1  0.400  0.400  0.750  1.0
  Si  Si11  1  0.600  0.000  0.750  1.0
  Si  Si12  1  0.000  0.600  0.750  1.0
  Si  Si13  1  0.600  0.600  0.250  1.0
  Si  Si14  1  0.400  0.000  0.250  1.0
  Si  Si15  1  0.000  0.400  0.250  1.0
  B  B16  1  0.000  0.000  0.000  1.0
  B  B17  1  0.000  0.000  0.500  1.0
[/CIF]
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