The compound described by TbNiBC crystallizes in the tetragonal P4/nmm space group. Tb(1) is bonded to five equivalent C(1) atoms to form a mixture of edge and corner-sharing TbC5 square pyramids. Ni(1) is bonded to four equivalent B(1) atoms to form distorted NiB4 tetrahedra that share corners with four equivalent C(1)Tb5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. C(1) is bonded to five equivalent Tb(1) and one B(1) atom to form distorted CTb5B octahedra that share corners with four equivalent C(1)Tb5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent C(1)Tb5B octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbNiBC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.601
_cell_length_b   3.601
_cell_length_c   7.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.667
_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  0.000  0.500  0.832  1.0
  Tb  Tb1  1  0.500  0.000  0.168  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.500  0.000  0.646  1.0
  B  B5  1  0.000  0.500  0.354  1.0
  C  C6  1  0.500  0.000  0.844  1.0
  C  C7  1  0.000  0.500  0.156  1.0
[/CIF]
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The compound described by TbNiBC crystallizes in the tetragonal P4/nmm space group. Tb(1) is bonded to five equivalent C(1) atoms to form a mixture of edge and corner-sharing TbC5 square pyramids. Ni(1) is bonded to four equivalent B(1) atoms to form distorted NiB4 tetrahedra that share corners with four equivalent C(1)Tb5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. C(1) is bonded to five equivalent Tb(1) and one B(1) atom to form distorted CTb5B octahedra that share corners with four equivalent C(1)Tb5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent C(1)Tb5B octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the Crystallographic Information File (CIF) [CIF]
data_TbNiBC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.601
_cell_length_b   3.601
_cell_length_c   7.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.667
_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  0.000  0.500  0.832  1.0
  Tb  Tb1  1  0.500  0.000  0.168  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.500  1.0
  B  B4  1  0.500  0.000  0.646  1.0
  B  B5  1  0.000  0.500  0.354  1.0
  C  C6  1  0.500  0.000  0.844  1.0
  C  C7  1  0.000  0.500  0.156  1.0
[/CIF]
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