The material structure described by Ce5BiSb4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to three equivalent Bi(1) and three equivalent Sb(1) atoms to form CeBi3Sb3 octahedra that share corners with three equivalent Ce(1)Bi3Sb3 octahedra, corners with three equivalent Ce(3)Sb6 octahedra, edges with three equivalent Ce(3)Sb6 octahedra, and edges with nine equivalent Ce(1)Bi3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ce site, Ce(2) is bonded to six equivalent Sb(2) atoms to form a mixture of corner and edge-sharing CeSb6 octahedra. The corner-sharing octahedra are not tilted. In the third Ce site, Ce(3) is bonded to three equivalent Sb(1) and three equivalent Sb(2) atoms to form CeSb6 octahedra that share corners with three equivalent Ce(1)Bi3Sb3 octahedra, corners with three equivalent Ce(2)Sb6 octahedra, edges with three equivalent Ce(1)Bi3Sb3 octahedra, edges with three equivalent Ce(2)Sb6 octahedra, and edges with six equivalent Ce(3)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Bi(1) is bonded to six equivalent Ce(1) atoms to form BiCe6 octahedra that share corners with six equivalent Sb(1)Ce6 octahedra, edges with six equivalent Bi(1)Ce6 octahedra, and edges with six equivalent Sb(1)Ce6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Ce(1) and three equivalent Ce(3) atoms to form SbCe6 octahedra that share corners with three equivalent Bi(1)Ce6 octahedra, corners with three equivalent Sb(2)Ce6 octahedra, edges with three equivalent Bi(1)Ce6 octahedra, edges with three equivalent Sb(2)Ce6 octahedra, and edges with six equivalent Sb(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Sb site, Sb(2) is bonded to three equivalent Ce(2) and three equivalent Ce(3) atoms to form a mixture of corner and edge-sharing SbCe6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce5BiSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.670
_cell_length_b   18.670
_cell_length_c   18.670
_cell_angle_alpha   13.947
_cell_angle_beta   13.947
_cell_angle_gamma   13.947
_symmetry_Int_Tables_number   1
_cell_volume   329.034
_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  0.702  0.702  0.702  1.0
  Ce  Ce1  1  0.500  0.500  0.500  1.0
  Ce  Ce2  1  0.100  0.100  0.100  1.0
  Ce  Ce3  1  0.298  0.298  0.298  1.0
  Ce  Ce4  1  0.900  0.900  0.900  1.0
  Bi  Bi5  1  0.000  0.000  0.000  1.0
  Sb  Sb6  1  0.600  0.600  0.600  1.0
  Sb  Sb7  1  0.200  0.200  0.200  1.0
  Sb  Sb8  1  0.800  0.800  0.800  1.0
  Sb  Sb9  1  0.400  0.400  0.400  1.0
[/CIF]
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The material structure described by Ce5BiSb4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to three equivalent Bi(1) and three equivalent Sb(1) atoms to form CeBi3Sb3 octahedra that share corners with three equivalent Ce(1)Bi3Sb3 octahedra, corners with three equivalent Ce(3)Sb6 octahedra, edges with three equivalent Ce(3)Sb6 octahedra, and edges with nine equivalent Ce(1)Bi3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ce site, Ce(2) is bonded to six equivalent Sb(2) atoms to form a mixture of corner and edge-sharing CeSb6 octahedra. The corner-sharing octahedra are not tilted. In the third Ce site, Ce(3) is bonded to three equivalent Sb(1) and three equivalent Sb(2) atoms to form CeSb6 octahedra that share corners with three equivalent Ce(1)Bi3Sb3 octahedra, corners with three equivalent Ce(2)Sb6 octahedra, edges with three equivalent Ce(1)Bi3Sb3 octahedra, edges with three equivalent Ce(2)Sb6 octahedra, and edges with six equivalent Ce(3)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Bi(1) is bonded to six equivalent Ce(1) atoms to form BiCe6 octahedra that share corners with six equivalent Sb(1)Ce6 octahedra, edges with six equivalent Bi(1)Ce6 octahedra, and edges with six equivalent Sb(1)Ce6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Ce(1) and three equivalent Ce(3) atoms to form SbCe6 octahedra that share corners with three equivalent Bi(1)Ce6 octahedra, corners with three equivalent Sb(2)Ce6 octahedra, edges with three equivalent Bi(1)Ce6 octahedra, edges with three equivalent Sb(2)Ce6 octahedra, and edges with six equivalent Sb(1)Ce6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Sb site, Sb(2) is bonded to three equivalent Ce(2) and three equivalent Ce(3) atoms to form a mixture of corner and edge-sharing SbCe6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce5BiSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.670
_cell_length_b   18.670
_cell_length_c   18.670
_cell_angle_alpha   13.947
_cell_angle_beta   13.947
_cell_angle_gamma   13.947
_symmetry_Int_Tables_number   1
_cell_volume   329.034
_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  0.702  0.702  0.702  1.0
  Ce  Ce1  1  0.500  0.500  0.500  1.0
  Ce  Ce2  1  0.100  0.100  0.100  1.0
  Ce  Ce3  1  0.298  0.298  0.298  1.0
  Ce  Ce4  1  0.900  0.900  0.900  1.0
  Bi  Bi5  1  0.000  0.000  0.000  1.0
  Sb  Sb6  1  0.600  0.600  0.600  1.0
  Sb  Sb7  1  0.200  0.200  0.200  1.0
  Sb  Sb8  1  0.800  0.800  0.800  1.0
  Sb  Sb9  1  0.400  0.400  0.400  1.0
[/CIF]
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