The compound described by Tb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Tb site, Tb(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Tb(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face, corner, and edge-sharing NiTb4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Tb(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Tb(1), two equivalent Tb(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Tb(1) and six equivalent Ni(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.939
_cell_length_b   4.939
_cell_length_c   10.911
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   230.518
_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
  Tb  Tb0  1  0.000  0.000  0.000  1.0
  Tb  Tb1  1  0.000  0.000  0.328  1.0
  Tb  Tb2  1  0.000  0.000  0.672  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.333  0.667  0.319  1.0
  Ni  Ni7  1  0.667  0.333  0.319  1.0
  Ni  Ni8  1  0.667  0.333  0.681  1.0
  Ni  Ni9  1  0.333  0.667  0.681  1.0
  Ni  Ni10  1  0.500  0.000  0.134  1.0
  Ni  Ni11  1  0.500  0.500  0.134  1.0
  Ni  Ni12  1  0.000  0.500  0.134  1.0
  Ni  Ni13  1  0.500  0.000  0.866  1.0
  Ni  Ni14  1  0.500  0.500  0.866  1.0
  Ni  Ni15  1  0.000  0.500  0.866  1.0
  B  B16  1  0.333  0.667  0.000  1.0
  B  B17  1  0.667  0.333  0.000  1.0
[/CIF]
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The compound described by Tb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 18-coordinate geometry to twelve equivalent Ni(3) and six equivalent B(1) atoms. In the second Tb site, Tb(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Tb(2), four equivalent Ni(1), and four equivalent Ni(2) atoms to form a mixture of face, corner, and edge-sharing NiTb4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Tb(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Tb(1), two equivalent Tb(2), two equivalent Ni(2), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Tb(1) and six equivalent Ni(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb3Ni13B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.939
_cell_length_b   4.939
_cell_length_c   10.911
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   230.518
_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
  Tb  Tb0  1  0.000  0.000  0.000  1.0
  Tb  Tb1  1  0.000  0.000  0.328  1.0
  Tb  Tb2  1  0.000  0.000  0.672  1.0
  Ni  Ni3  1  0.500  0.000  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.333  0.667  0.319  1.0
  Ni  Ni7  1  0.667  0.333  0.319  1.0
  Ni  Ni8  1  0.667  0.333  0.681  1.0
  Ni  Ni9  1  0.333  0.667  0.681  1.0
  Ni  Ni10  1  0.500  0.000  0.134  1.0
  Ni  Ni11  1  0.500  0.500  0.134  1.0
  Ni  Ni12  1  0.000  0.500  0.134  1.0
  Ni  Ni13  1  0.500  0.000  0.866  1.0
  Ni  Ni14  1  0.500  0.500  0.866  1.0
  Ni  Ni15  1  0.000  0.500  0.866  1.0
  B  B16  1  0.333  0.667  0.000  1.0
  B  B17  1  0.667  0.333  0.000  1.0
[/CIF]
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