The structure described by Th2B15 is Calcium hexaboride-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 24-coordinate geometry to four equivalent B(1), four equivalent B(4), eight equivalent B(6), and eight equivalent B(7) atoms. In the second Th site, Th(2) is bonded in a 24-coordinate geometry to four equivalent B(2), four equivalent B(3), eight equivalent B(7), and eight equivalent B(8) atoms. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(4), and four equivalent B(6) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent Th(2), one B(3), and four equivalent B(7) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to four equivalent Th(2), one B(2), and four equivalent B(8) atoms. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(1), and four equivalent B(7) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to one B(5) and four equivalent B(6) atoms. In the sixth B site, B(6) is bonded in a 7-coordinate geometry to two equivalent Th(1), one B(1), one B(5), and three equivalent B(6) atoms. In the seventh B site, B(7) is bonded in a 5-coordinate geometry to two equivalent Th(1), two equivalent Th(2), one B(2), one B(4), and three equivalent B(7) atoms. In the eighth B site, B(8) is bonded in a 5-coordinate geometry to four equivalent Th(2), two equivalent B(3), and three equivalent B(8) atoms. is represented by the CIF card [CIF]
data_Th2B15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.118
_cell_length_b   4.118
_cell_length_c   20.584
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.998
_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
  Th  Th0  1  0.000  0.000  0.196  1.0
  Th  Th1  1  0.000  0.000  0.399  1.0
  Th  Th2  1  0.000  0.000  0.601  1.0
  Th  Th3  1  0.000  0.000  0.804  1.0
  B  B4  1  0.500  0.500  0.161  1.0
  B  B5  1  0.500  0.500  0.361  1.0
  B  B6  1  0.500  0.500  0.560  1.0
  B  B7  1  0.500  0.500  0.760  1.0
  B  B8  1  0.500  0.500  0.960  1.0
  B  B9  1  0.500  0.201  0.101  1.0
  B  B10  1  0.500  0.198  0.300  1.0
  B  B11  1  0.500  0.198  0.500  1.0
  B  B12  1  0.500  0.198  0.700  1.0
  B  B13  1  0.500  0.201  0.899  1.0
  B  B14  1  0.201  0.500  0.101  1.0
  B  B15  1  0.198  0.500  0.300  1.0
  B  B16  1  0.198  0.500  0.500  1.0
  B  B17  1  0.198  0.500  0.700  1.0
  B  B18  1  0.201  0.500  0.899  1.0
  B  B19  1  0.500  0.500  0.040  1.0
  B  B20  1  0.500  0.500  0.240  1.0
  B  B21  1  0.500  0.500  0.440  1.0
  B  B22  1  0.500  0.500  0.639  1.0
  B  B23  1  0.500  0.500  0.839  1.0
  B  B24  1  0.500  0.799  0.101  1.0
  B  B25  1  0.500  0.802  0.300  1.0
  B  B26  1  0.500  0.802  0.500  1.0
  B  B27  1  0.500  0.802  0.700  1.0
  B  B28  1  0.500  0.799  0.899  1.0
  B  B29  1  0.799  0.500  0.101  1.0
  B  B30  1  0.802  0.500  0.300  1.0
  B  B31  1  0.802  0.500  0.500  1.0
  B  B32  1  0.802  0.500  0.700  1.0
  B  B33  1  0.799  0.500  0.899  1.0
[/CIF]
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The structure described by Th2B15 is Calcium hexaboride-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 24-coordinate geometry to four equivalent B(1), four equivalent B(4), eight equivalent B(6), and eight equivalent B(7) atoms. In the second Th site, Th(2) is bonded in a 24-coordinate geometry to four equivalent B(2), four equivalent B(3), eight equivalent B(7), and eight equivalent B(8) atoms. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(4), and four equivalent B(6) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent Th(2), one B(3), and four equivalent B(7) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to four equivalent Th(2), one B(2), and four equivalent B(8) atoms. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(1), and four equivalent B(7) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to one B(5) and four equivalent B(6) atoms. In the sixth B site, B(6) is bonded in a 7-coordinate geometry to two equivalent Th(1), one B(1), one B(5), and three equivalent B(6) atoms. In the seventh B site, B(7) is bonded in a 5-coordinate geometry to two equivalent Th(1), two equivalent Th(2), one B(2), one B(4), and three equivalent B(7) atoms. In the eighth B site, B(8) is bonded in a 5-coordinate geometry to four equivalent Th(2), two equivalent B(3), and three equivalent B(8) atoms. is represented by the CIF card [CIF]
data_Th2B15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.118
_cell_length_b   4.118
_cell_length_c   20.584
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.998
_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
  Th  Th0  1  0.000  0.000  0.196  1.0
  Th  Th1  1  0.000  0.000  0.399  1.0
  Th  Th2  1  0.000  0.000  0.601  1.0
  Th  Th3  1  0.000  0.000  0.804  1.0
  B  B4  1  0.500  0.500  0.161  1.0
  B  B5  1  0.500  0.500  0.361  1.0
  B  B6  1  0.500  0.500  0.560  1.0
  B  B7  1  0.500  0.500  0.760  1.0
  B  B8  1  0.500  0.500  0.960  1.0
  B  B9  1  0.500  0.201  0.101  1.0
  B  B10  1  0.500  0.198  0.300  1.0
  B  B11  1  0.500  0.198  0.500  1.0
  B  B12  1  0.500  0.198  0.700  1.0
  B  B13  1  0.500  0.201  0.899  1.0
  B  B14  1  0.201  0.500  0.101  1.0
  B  B15  1  0.198  0.500  0.300  1.0
  B  B16  1  0.198  0.500  0.500  1.0
  B  B17  1  0.198  0.500  0.700  1.0
  B  B18  1  0.201  0.500  0.899  1.0
  B  B19  1  0.500  0.500  0.040  1.0
  B  B20  1  0.500  0.500  0.240  1.0
  B  B21  1  0.500  0.500  0.440  1.0
  B  B22  1  0.500  0.500  0.639  1.0
  B  B23  1  0.500  0.500  0.839  1.0
  B  B24  1  0.500  0.799  0.101  1.0
  B  B25  1  0.500  0.802  0.300  1.0
  B  B26  1  0.500  0.802  0.500  1.0
  B  B27  1  0.500  0.802  0.700  1.0
  B  B28  1  0.500  0.799  0.899  1.0
  B  B29  1  0.799  0.500  0.101  1.0
  B  B30  1  0.802  0.500  0.300  1.0
  B  B31  1  0.802  0.500  0.500  1.0
  B  B32  1  0.802  0.500  0.700  1.0
  B  B33  1  0.799  0.500  0.899  1.0
[/CIF]
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