The material structure described by ThNi2B2C crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. Ni(1) is bonded to four equivalent B(1) atoms to form distorted NiB4 tetrahedra that share corners with four equivalent C(1)Th4B2 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 61°. 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 four equivalent Th(1) and two equivalent B(1) atoms to form distorted CTh4B2 octahedra that share corners with four equivalent C(1)Th4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(1)Th4B2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_ThNi2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.690
_cell_length_b   3.690
_cell_length_c   5.708
_cell_angle_alpha   108.857
_cell_angle_beta   108.857
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   69.115
_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
  Th  Th0  1  0.500  0.500  0.000  1.0
  Ni  Ni1  1  0.250  0.750  0.500  1.0
  Ni  Ni2  1  0.750  0.250  0.500  1.0
  B  B3  1  0.149  0.149  0.297  1.0
  B  B4  1  0.851  0.851  0.703  1.0
  C  C5  1  0.000  0.000  0.000  1.0
[/CIF]
.
The material structure described by ThNi2B2C crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded in a square co-planar geometry to four equivalent C(1) atoms. Ni(1) is bonded to four equivalent B(1) atoms to form distorted NiB4 tetrahedra that share corners with four equivalent C(1)Th4B2 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 61°. 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 four equivalent Th(1) and two equivalent B(1) atoms to form distorted CTh4B2 octahedra that share corners with four equivalent C(1)Th4B2 octahedra, corners with eight equivalent Ni(1)B4 tetrahedra, and edges with four equivalent C(1)Th4B2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_ThNi2B2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.690
_cell_length_b   3.690
_cell_length_c   5.708
_cell_angle_alpha   108.857
_cell_angle_beta   108.857
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   69.115
_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
  Th  Th0  1  0.500  0.500  0.000  1.0
  Ni  Ni1  1  0.250  0.750  0.500  1.0
  Ni  Ni2  1  0.750  0.250  0.500  1.0
  B  B3  1  0.149  0.149  0.297  1.0
  B  B4  1  0.851  0.851  0.703  1.0
  C  C5  1  0.000  0.000  0.000  1.0
[/CIF]
.