The structure described by TbYNi4(B2C)2 crystallizes in the tetragonal P4/mmm space group. Tb(1) is bonded in a square co-planar geometry to four equivalent C(2) atoms. Y(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. Ni(1) is bonded to two equivalent B(1) and two equivalent B(2) atoms to form NiB4 tetrahedra that share corners with two equivalent C(2)Tb4B2 octahedra, corners with two equivalent C(1)Y4B2 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 58°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(2) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent Y(1) and two equivalent B(2) atoms to form distorted CY4B2 octahedra that share corners with four equivalent C(1)Y4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(1)Y4B2 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to four equivalent Tb(1) and two equivalent B(1) atoms to form distorted CTb4B2 octahedra that share corners with four equivalent C(2)Tb4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(2)Tb4B2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TbYNi4(B2C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.539
_cell_length_b   3.539
_cell_length_c   10.455
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   130.981
_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  0.500  1.0
  Y  Y1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  0.500  0.250  1.0
  Ni  Ni3  1  0.500  0.000  0.750  1.0
  Ni  Ni4  1  0.500  0.000  0.250  1.0
  Ni  Ni5  1  0.000  0.500  0.750  1.0
  B  B6  1  0.500  0.500  0.357  1.0
  B  B7  1  0.000  0.000  0.857  1.0
  B  B8  1  0.000  0.000  0.143  1.0
  B  B9  1  0.500  0.500  0.643  1.0
  C  C10  1  0.000  0.000  0.000  1.0
  C  C11  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by TbYNi4(B2C)2 crystallizes in the tetragonal P4/mmm space group. Tb(1) is bonded in a square co-planar geometry to four equivalent C(2) atoms. Y(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. Ni(1) is bonded to two equivalent B(1) and two equivalent B(2) atoms to form NiB4 tetrahedra that share corners with two equivalent C(2)Tb4B2 octahedra, corners with two equivalent C(1)Y4B2 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 58°. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(2) atom. In the second B site, B(2) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one C(1) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent Y(1) and two equivalent B(2) atoms to form distorted CY4B2 octahedra that share corners with four equivalent C(1)Y4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(1)Y4B2 octahedra. The corner-sharing octahedra are not tilted. In the second C site, C(2) is bonded to four equivalent Tb(1) and two equivalent B(1) atoms to form distorted CTb4B2 octahedra that share corners with four equivalent C(2)Tb4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(2)Tb4B2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_TbYNi4(B2C)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.539
_cell_length_b   3.539
_cell_length_c   10.455
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   130.981
_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  0.500  1.0
  Y  Y1  1  0.500  0.500  0.000  1.0
  Ni  Ni2  1  0.000  0.500  0.250  1.0
  Ni  Ni3  1  0.500  0.000  0.750  1.0
  Ni  Ni4  1  0.500  0.000  0.250  1.0
  Ni  Ni5  1  0.000  0.500  0.750  1.0
  B  B6  1  0.500  0.500  0.357  1.0
  B  B7  1  0.000  0.000  0.857  1.0
  B  B8  1  0.000  0.000  0.143  1.0
  B  B9  1  0.500  0.500  0.643  1.0
  C  C10  1  0.000  0.000  0.000  1.0
  C  C11  1  0.500  0.500  0.500  1.0
[/CIF]
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