The structure described by ThB4 crystallizes in the tetragonal P4/mbm space group. Th(1) is bonded in a 18-coordinate geometry to four equivalent B(1), six equivalent B(2), and eight equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(2) is bonded in a distorted trigonal planar geometry to six equivalent Th(1), one B(2), and two equivalent B(3) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), one B(1), and four equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Th(1), one B(2), two equivalent B(1), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.127
_cell_length_b   7.257
_cell_length_c   7.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.305
_cell_formula_units_Z   4
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  0.000  0.316  0.816  1.0
  Th  Th1  1  0.000  0.184  0.316  1.0
  Th  Th2  1  0.000  0.816  0.684  1.0
  Th  Th3  1  0.000  0.684  0.184  1.0
  B  B4  1  0.201  0.000  0.000  1.0
  B  B5  1  0.799  0.500  0.500  1.0
  B  B6  1  0.799  0.000  0.000  1.0
  B  B7  1  0.201  0.500  0.500  1.0
  B  B8  1  0.500  0.090  0.590  1.0
  B  B9  1  0.500  0.410  0.090  1.0
  B  B10  1  0.500  0.590  0.910  1.0
  B  B11  1  0.500  0.910  0.410  1.0
  B  B12  1  0.500  0.175  0.039  1.0
  B  B13  1  0.500  0.961  0.175  1.0
  B  B14  1  0.500  0.039  0.825  1.0
  B  B15  1  0.500  0.825  0.961  1.0
  B  B16  1  0.500  0.675  0.461  1.0
  B  B17  1  0.500  0.325  0.539  1.0
  B  B18  1  0.500  0.539  0.675  1.0
  B  B19  1  0.500  0.461  0.325  1.0
[/CIF]
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The structure described by ThB4 crystallizes in the tetragonal P4/mbm space group. Th(1) is bonded in a 18-coordinate geometry to four equivalent B(1), six equivalent B(2), and eight equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(2) is bonded in a distorted trigonal planar geometry to six equivalent Th(1), one B(2), and two equivalent B(3) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Th(1), one B(1), and four equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Th(1), one B(2), two equivalent B(1), and two equivalent B(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.127
_cell_length_b   7.257
_cell_length_c   7.257
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   217.305
_cell_formula_units_Z   4
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  0.000  0.316  0.816  1.0
  Th  Th1  1  0.000  0.184  0.316  1.0
  Th  Th2  1  0.000  0.816  0.684  1.0
  Th  Th3  1  0.000  0.684  0.184  1.0
  B  B4  1  0.201  0.000  0.000  1.0
  B  B5  1  0.799  0.500  0.500  1.0
  B  B6  1  0.799  0.000  0.000  1.0
  B  B7  1  0.201  0.500  0.500  1.0
  B  B8  1  0.500  0.090  0.590  1.0
  B  B9  1  0.500  0.410  0.090  1.0
  B  B10  1  0.500  0.590  0.910  1.0
  B  B11  1  0.500  0.910  0.410  1.0
  B  B12  1  0.500  0.175  0.039  1.0
  B  B13  1  0.500  0.961  0.175  1.0
  B  B14  1  0.500  0.039  0.825  1.0
  B  B15  1  0.500  0.825  0.961  1.0
  B  B16  1  0.500  0.675  0.461  1.0
  B  B17  1  0.500  0.325  0.539  1.0
  B  B18  1  0.500  0.539  0.675  1.0
  B  B19  1  0.500  0.461  0.325  1.0
[/CIF]
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