The compound described by Ce5Si3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 5-coordinate geometry to two equivalent Si(2) and three equivalent Si(1) atoms. In the second Ce site, Ce(2) is bonded to two equivalent Si(2) and four equivalent Si(1) atoms to form corner-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded in a distorted q6 geometry to two equivalent Ce(2) and eight equivalent Ce(1) atoms. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ce(2), six equivalent Ce(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_Ce5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.550
_cell_length_b   8.550
_cell_length_c   8.554
_cell_angle_alpha   125.329
_cell_angle_beta   125.329
_cell_angle_gamma   80.968
_symmetry_Int_Tables_number   1
_cell_volume   401.143
_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
  Ce  Ce0  1  0.529  0.665  0.500  1.0
  Ce  Ce1  1  0.835  0.971  0.500  1.0
  Ce  Ce2  1  0.334  0.834  0.864  1.0
  Ce  Ce3  1  0.471  0.335  0.500  1.0
  Ce  Ce4  1  0.165  0.029  0.500  1.0
  Ce  Ce5  1  0.500  0.500  1.000  1.0
  Ce  Ce6  1  0.970  0.470  0.136  1.0
  Ce  Ce7  1  0.666  0.166  0.136  1.0
  Ce  Ce8  1  0.000  1.000  1.000  1.0
  Ce  Ce9  1  0.030  0.530  0.864  1.0
  Si  Si10  1  0.888  0.612  0.500  1.0
  Si  Si11  1  0.388  0.888  0.276  1.0
  Si  Si12  1  0.612  0.112  0.724  1.0
  Si  Si13  1  0.112  0.388  0.500  1.0
  Si  Si14  1  0.250  0.250  1.000  1.0
  Si  Si15  1  0.750  0.750  0.000  1.0
[/CIF]
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The compound described by Ce5Si3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 5-coordinate geometry to two equivalent Si(2) and three equivalent Si(1) atoms. In the second Ce site, Ce(2) is bonded to two equivalent Si(2) and four equivalent Si(1) atoms to form corner-sharing CeSi6 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. There are two inequivalent Si sites. In the first Si site, Si(2) is bonded in a distorted q6 geometry to two equivalent Ce(2) and eight equivalent Ce(1) atoms. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Ce(2), six equivalent Ce(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_Ce5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.550
_cell_length_b   8.550
_cell_length_c   8.554
_cell_angle_alpha   125.329
_cell_angle_beta   125.329
_cell_angle_gamma   80.968
_symmetry_Int_Tables_number   1
_cell_volume   401.143
_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
  Ce  Ce0  1  0.529  0.665  0.500  1.0
  Ce  Ce1  1  0.835  0.971  0.500  1.0
  Ce  Ce2  1  0.334  0.834  0.864  1.0
  Ce  Ce3  1  0.471  0.335  0.500  1.0
  Ce  Ce4  1  0.165  0.029  0.500  1.0
  Ce  Ce5  1  0.500  0.500  1.000  1.0
  Ce  Ce6  1  0.970  0.470  0.136  1.0
  Ce  Ce7  1  0.666  0.166  0.136  1.0
  Ce  Ce8  1  0.000  1.000  1.000  1.0
  Ce  Ce9  1  0.030  0.530  0.864  1.0
  Si  Si10  1  0.888  0.612  0.500  1.0
  Si  Si11  1  0.388  0.888  0.276  1.0
  Si  Si12  1  0.612  0.112  0.724  1.0
  Si  Si13  1  0.112  0.388  0.500  1.0
  Si  Si14  1  0.250  0.250  1.000  1.0
  Si  Si15  1  0.750  0.750  0.000  1.0
[/CIF]
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