The crystal structure described by La(CeB8)3 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 24-coordinate geometry to four equivalent B(1), four equivalent B(3), eight equivalent B(5), and eight equivalent B(6) atoms. In the second Ce site, Ce(2) is bonded in a 24-coordinate geometry to eight equivalent B(2) and sixteen equivalent B(6) atoms. La(1) is bonded in a 24-coordinate geometry to eight equivalent B(4) 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 Ce(1), one B(3), and four equivalent B(5) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent Ce(2), one B(2), and four equivalent B(6) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to four equivalent Ce(1), one B(1), and four equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to four equivalent La(1), one B(4), and four equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to two equivalent Ce(1), two equivalent La(1), one B(1), one B(4), and three equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 5-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), one B(2), one B(3), and three equivalent B(6) atoms. is represented by the CIF card [CIF]
data_La(CeB8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.122
_cell_length_b   4.122
_cell_length_c   16.497
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.315
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.000  0.000  0.251  1.0
  Ce  Ce2  1  0.000  0.000  0.500  1.0
  Ce  Ce3  1  0.000  0.000  0.749  1.0
  B  B4  1  0.500  0.500  0.200  1.0
  B  B5  1  0.500  0.500  0.450  1.0
  B  B6  1  0.500  0.500  0.700  1.0
  B  B7  1  0.500  0.500  0.950  1.0
  B  B8  1  0.500  0.199  0.125  1.0
  B  B9  1  0.500  0.199  0.375  1.0
  B  B10  1  0.500  0.199  0.625  1.0
  B  B11  1  0.500  0.199  0.875  1.0
  B  B12  1  0.199  0.500  0.125  1.0
  B  B13  1  0.199  0.500  0.375  1.0
  B  B14  1  0.199  0.500  0.625  1.0
  B  B15  1  0.199  0.500  0.875  1.0
  B  B16  1  0.500  0.500  0.050  1.0
  B  B17  1  0.500  0.500  0.300  1.0
  B  B18  1  0.500  0.500  0.550  1.0
  B  B19  1  0.500  0.500  0.800  1.0
  B  B20  1  0.500  0.801  0.125  1.0
  B  B21  1  0.500  0.801  0.375  1.0
  B  B22  1  0.500  0.801  0.625  1.0
  B  B23  1  0.500  0.801  0.875  1.0
  B  B24  1  0.801  0.500  0.125  1.0
  B  B25  1  0.801  0.500  0.375  1.0
  B  B26  1  0.801  0.500  0.625  1.0
  B  B27  1  0.801  0.500  0.875  1.0
[/CIF]
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The crystal structure described by La(CeB8)3 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 24-coordinate geometry to four equivalent B(1), four equivalent B(3), eight equivalent B(5), and eight equivalent B(6) atoms. In the second Ce site, Ce(2) is bonded in a 24-coordinate geometry to eight equivalent B(2) and sixteen equivalent B(6) atoms. La(1) is bonded in a 24-coordinate geometry to eight equivalent B(4) 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 Ce(1), one B(3), and four equivalent B(5) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent Ce(2), one B(2), and four equivalent B(6) atoms. In the third B site, B(3) is bonded in a 5-coordinate geometry to four equivalent Ce(1), one B(1), and four equivalent B(6) atoms. In the fourth B site, B(4) is bonded in a 5-coordinate geometry to four equivalent La(1), one B(4), and four equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 5-coordinate geometry to two equivalent Ce(1), two equivalent La(1), one B(1), one B(4), and three equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 5-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), one B(2), one B(3), and three equivalent B(6) atoms. is represented by the CIF card [CIF]
data_La(CeB8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.122
_cell_length_b   4.122
_cell_length_c   16.497
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.315
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Ce  Ce1  1  0.000  0.000  0.251  1.0
  Ce  Ce2  1  0.000  0.000  0.500  1.0
  Ce  Ce3  1  0.000  0.000  0.749  1.0
  B  B4  1  0.500  0.500  0.200  1.0
  B  B5  1  0.500  0.500  0.450  1.0
  B  B6  1  0.500  0.500  0.700  1.0
  B  B7  1  0.500  0.500  0.950  1.0
  B  B8  1  0.500  0.199  0.125  1.0
  B  B9  1  0.500  0.199  0.375  1.0
  B  B10  1  0.500  0.199  0.625  1.0
  B  B11  1  0.500  0.199  0.875  1.0
  B  B12  1  0.199  0.500  0.125  1.0
  B  B13  1  0.199  0.500  0.375  1.0
  B  B14  1  0.199  0.500  0.625  1.0
  B  B15  1  0.199  0.500  0.875  1.0
  B  B16  1  0.500  0.500  0.050  1.0
  B  B17  1  0.500  0.500  0.300  1.0
  B  B18  1  0.500  0.500  0.550  1.0
  B  B19  1  0.500  0.500  0.800  1.0
  B  B20  1  0.500  0.801  0.125  1.0
  B  B21  1  0.500  0.801  0.375  1.0
  B  B22  1  0.500  0.801  0.625  1.0
  B  B23  1  0.500  0.801  0.875  1.0
  B  B24  1  0.801  0.500  0.125  1.0
  B  B25  1  0.801  0.500  0.375  1.0
  B  B26  1  0.801  0.500  0.625  1.0
  B  B27  1  0.801  0.500  0.875  1.0
[/CIF]
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