The compound described by CeFeB4 crystallizes in the orthorhombic Pbam space group. Ce(1) is bonded in a 14-coordinate geometry to two equivalent B(1), four equivalent B(2), four equivalent B(3), and four equivalent B(4) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(2), two equivalent B(3), two equivalent B(4), and four equivalent B(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), four equivalent Fe(1), one B(1), one B(2), and one B(3) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(1), one B(2), and one B(4) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(1), and two equivalent B(4) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(2), and two equivalent B(3) atoms. is represented by the CIF file [CIF]
data_CeFeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.466
_cell_length_b   5.946
_cell_length_c   11.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.456
_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
  Ce  Ce0  1  0.500  0.373  0.150  1.0
  Ce  Ce1  1  0.500  0.627  0.850  1.0
  Ce  Ce2  1  0.500  0.127  0.650  1.0
  Ce  Ce3  1  0.500  0.873  0.350  1.0
  Fe  Fe4  1  0.500  0.366  0.410  1.0
  Fe  Fe5  1  0.500  0.634  0.590  1.0
  Fe  Fe6  1  0.500  0.134  0.910  1.0
  Fe  Fe7  1  0.500  0.866  0.090  1.0
  B  B8  1  0.000  0.110  0.045  1.0
  B  B9  1  0.000  0.890  0.955  1.0
  B  B10  1  0.000  0.390  0.545  1.0
  B  B11  1  0.000  0.610  0.455  1.0
  B  B12  1  0.000  0.142  0.467  1.0
  B  B13  1  0.000  0.858  0.533  1.0
  B  B14  1  0.000  0.358  0.967  1.0
  B  B15  1  0.000  0.642  0.033  1.0
  B  B16  1  0.000  0.024  0.189  1.0
  B  B17  1  0.000  0.976  0.811  1.0
  B  B18  1  0.000  0.476  0.689  1.0
  B  B19  1  0.000  0.524  0.311  1.0
  B  B20  1  0.000  0.221  0.316  1.0
  B  B21  1  0.000  0.779  0.684  1.0
  B  B22  1  0.000  0.279  0.816  1.0
  B  B23  1  0.000  0.721  0.184  1.0
[/CIF]
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The compound described by CeFeB4 crystallizes in the orthorhombic Pbam space group. Ce(1) is bonded in a 14-coordinate geometry to two equivalent B(1), four equivalent B(2), four equivalent B(3), and four equivalent B(4) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent B(2), two equivalent B(3), two equivalent B(4), and four equivalent B(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ce(1), four equivalent Fe(1), one B(1), one B(2), and one B(3) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(1), one B(2), and one B(4) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(1), and two equivalent B(4) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Ce(1), two equivalent Fe(1), one B(2), and two equivalent B(3) atoms. is represented by the CIF file [CIF]
data_CeFeB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.466
_cell_length_b   5.946
_cell_length_c   11.524
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.456
_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
  Ce  Ce0  1  0.500  0.373  0.150  1.0
  Ce  Ce1  1  0.500  0.627  0.850  1.0
  Ce  Ce2  1  0.500  0.127  0.650  1.0
  Ce  Ce3  1  0.500  0.873  0.350  1.0
  Fe  Fe4  1  0.500  0.366  0.410  1.0
  Fe  Fe5  1  0.500  0.634  0.590  1.0
  Fe  Fe6  1  0.500  0.134  0.910  1.0
  Fe  Fe7  1  0.500  0.866  0.090  1.0
  B  B8  1  0.000  0.110  0.045  1.0
  B  B9  1  0.000  0.890  0.955  1.0
  B  B10  1  0.000  0.390  0.545  1.0
  B  B11  1  0.000  0.610  0.455  1.0
  B  B12  1  0.000  0.142  0.467  1.0
  B  B13  1  0.000  0.858  0.533  1.0
  B  B14  1  0.000  0.358  0.967  1.0
  B  B15  1  0.000  0.642  0.033  1.0
  B  B16  1  0.000  0.024  0.189  1.0
  B  B17  1  0.000  0.976  0.811  1.0
  B  B18  1  0.000  0.476  0.689  1.0
  B  B19  1  0.000  0.524  0.311  1.0
  B  B20  1  0.000  0.221  0.316  1.0
  B  B21  1  0.000  0.779  0.684  1.0
  B  B22  1  0.000  0.279  0.816  1.0
  B  B23  1  0.000  0.721  0.184  1.0
[/CIF]
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