The structure described by ThCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. Th(1) is bonded in a 24-coordinate geometry to eight equivalent B(2) and sixteen equivalent B(1) atoms. Ce(1) is bonded in a 24-coordinate geometry to eight equivalent B(3) and sixteen equivalent B(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to two equivalent Th(1), two equivalent Ce(1), one B(2), one B(3), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(2), and four equivalent B(1) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to four equivalent Ce(1), one B(3), and four equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeThB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.116
_cell_length_b   4.116
_cell_length_c   8.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.490
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Th  Th1  1  0.000  0.000  0.500  1.0
  B  B2  1  0.198  0.500  0.250  1.0
  B  B3  1  0.198  0.500  0.750  1.0
  B  B4  1  0.500  0.500  0.401  1.0
  B  B5  1  0.500  0.500  0.901  1.0
  B  B6  1  0.500  0.198  0.250  1.0
  B  B7  1  0.500  0.198  0.750  1.0
  B  B8  1  0.500  0.500  0.099  1.0
  B  B9  1  0.500  0.500  0.599  1.0
  B  B10  1  0.500  0.802  0.250  1.0
  B  B11  1  0.500  0.802  0.750  1.0
  B  B12  1  0.802  0.500  0.250  1.0
  B  B13  1  0.802  0.500  0.750  1.0
[/CIF]
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The structure described by ThCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. Th(1) is bonded in a 24-coordinate geometry to eight equivalent B(2) and sixteen equivalent B(1) atoms. Ce(1) is bonded in a 24-coordinate geometry to eight equivalent B(3) and sixteen equivalent B(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to two equivalent Th(1), two equivalent Ce(1), one B(2), one B(3), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(2), and four equivalent B(1) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to four equivalent Ce(1), one B(3), and four equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeThB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.116
_cell_length_b   4.116
_cell_length_c   8.234
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   139.490
_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
  Ce  Ce0  1  0.000  0.000  0.000  1.0
  Th  Th1  1  0.000  0.000  0.500  1.0
  B  B2  1  0.198  0.500  0.250  1.0
  B  B3  1  0.198  0.500  0.750  1.0
  B  B4  1  0.500  0.500  0.401  1.0
  B  B5  1  0.500  0.500  0.901  1.0
  B  B6  1  0.500  0.198  0.250  1.0
  B  B7  1  0.500  0.198  0.750  1.0
  B  B8  1  0.500  0.500  0.099  1.0
  B  B9  1  0.500  0.500  0.599  1.0
  B  B10  1  0.500  0.802  0.250  1.0
  B  B11  1  0.500  0.802  0.750  1.0
  B  B12  1  0.802  0.500  0.250  1.0
  B  B13  1  0.802  0.500  0.750  1.0
[/CIF]
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