The compound described by Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 16-coordinate geometry to four equivalent B(2), four equivalent B(4), and eight equivalent B(6) atoms. In the second Na site, Na(2) is bonded in a 24-coordinate geometry to eight equivalent B(3) and sixteen equivalent B(6) atoms. Th(1) is bonded in a 24-coordinate geometry to eight equivalent B(1) and sixteen equivalent B(5) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(1), and four equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Na(1), one B(4), and four equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Na(2), one B(3), and four equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to four equivalent Na(1), one B(2), and four equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to two equivalent Th(1), one B(1), one B(4), and three equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(2), one B(3), and three equivalent B(6) atoms. is represented by the CIF card [CIF]
data_Na3ThB24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.141
_cell_length_b   4.141
_cell_length_c   16.576
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.255
_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
  Na  Na0  1  0.500  0.500  0.268  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.500  0.500  0.732  1.0
  Th  Th3  1  0.500  0.500  0.000  1.0
  B  B4  1  0.000  0.000  0.049  1.0
  B  B5  1  0.000  0.000  0.300  1.0
  B  B6  1  0.000  0.000  0.549  1.0
  B  B7  1  0.000  0.000  0.800  1.0
  B  B8  1  0.000  0.299  0.876  1.0
  B  B9  1  0.000  0.299  0.124  1.0
  B  B10  1  0.000  0.301  0.375  1.0
  B  B11  1  0.000  0.301  0.625  1.0
  B  B12  1  0.299  0.000  0.876  1.0
  B  B13  1  0.299  0.000  0.124  1.0
  B  B14  1  0.301  0.000  0.375  1.0
  B  B15  1  0.301  0.000  0.625  1.0
  B  B16  1  0.000  0.000  0.951  1.0
  B  B17  1  0.000  0.000  0.200  1.0
  B  B18  1  0.000  0.000  0.451  1.0
  B  B19  1  0.000  0.000  0.700  1.0
  B  B20  1  0.000  0.701  0.876  1.0
  B  B21  1  0.000  0.701  0.124  1.0
  B  B22  1  0.000  0.699  0.375  1.0
  B  B23  1  0.000  0.699  0.625  1.0
  B  B24  1  0.701  0.000  0.876  1.0
  B  B25  1  0.701  0.000  0.124  1.0
  B  B26  1  0.699  0.000  0.375  1.0
  B  B27  1  0.699  0.000  0.625  1.0
[/CIF]
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The compound described by Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 16-coordinate geometry to four equivalent B(2), four equivalent B(4), and eight equivalent B(6) atoms. In the second Na site, Na(2) is bonded in a 24-coordinate geometry to eight equivalent B(3) and sixteen equivalent B(6) atoms. Th(1) is bonded in a 24-coordinate geometry to eight equivalent B(1) and sixteen equivalent B(5) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to four equivalent Th(1), one B(1), and four equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Na(1), one B(4), and four equivalent B(6) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Na(2), one B(3), and four equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to four equivalent Na(1), one B(2), and four equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to two equivalent Th(1), one B(1), one B(4), and three equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one B(2), one B(3), and three equivalent B(6) atoms. is represented by the CIF card [CIF]
data_Na3ThB24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.141
_cell_length_b   4.141
_cell_length_c   16.576
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.255
_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
  Na  Na0  1  0.500  0.500  0.268  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.500  0.500  0.732  1.0
  Th  Th3  1  0.500  0.500  0.000  1.0
  B  B4  1  0.000  0.000  0.049  1.0
  B  B5  1  0.000  0.000  0.300  1.0
  B  B6  1  0.000  0.000  0.549  1.0
  B  B7  1  0.000  0.000  0.800  1.0
  B  B8  1  0.000  0.299  0.876  1.0
  B  B9  1  0.000  0.299  0.124  1.0
  B  B10  1  0.000  0.301  0.375  1.0
  B  B11  1  0.000  0.301  0.625  1.0
  B  B12  1  0.299  0.000  0.876  1.0
  B  B13  1  0.299  0.000  0.124  1.0
  B  B14  1  0.301  0.000  0.375  1.0
  B  B15  1  0.301  0.000  0.625  1.0
  B  B16  1  0.000  0.000  0.951  1.0
  B  B17  1  0.000  0.000  0.200  1.0
  B  B18  1  0.000  0.000  0.451  1.0
  B  B19  1  0.000  0.000  0.700  1.0
  B  B20  1  0.000  0.701  0.876  1.0
  B  B21  1  0.000  0.701  0.124  1.0
  B  B22  1  0.000  0.699  0.375  1.0
  B  B23  1  0.000  0.699  0.625  1.0
  B  B24  1  0.701  0.000  0.876  1.0
  B  B25  1  0.701  0.000  0.124  1.0
  B  B26  1  0.699  0.000  0.375  1.0
  B  B27  1  0.699  0.000  0.625  1.0
[/CIF]
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