The material described by Ce5Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to one Sn(3), two equivalent Sn(2), and three equivalent Sn(1) atoms. In the second Ce site, Ce(2) is bonded in a 7-coordinate geometry to one Sn(2), two equivalent Sn(3), and four equivalent Sn(1) atoms. In the third Ce site, Ce(3) is bonded to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms to form distorted corner-sharing CeSn6 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. There are three inequivalent Sn sites. In the first Sn site, Sn(3) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(3), four equivalent Ce(2), and one Sn(2) atom. In the second Sn site, Sn(1) is bonded in a 8-coordinate geometry to one Ce(3), three equivalent Ce(1), and four equivalent Ce(2) atoms. In the third Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ce(2), two equivalent Ce(3), four equivalent Ce(1), and one Sn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce5Sn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.347
_cell_length_b   8.459
_cell_length_c   15.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1127.244
_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  0.124  0.337  0.878  1.0
  Ce  Ce1  1  0.624  0.163  0.622  1.0
  Ce  Ce2  1  0.376  0.837  0.122  1.0
  Ce  Ce3  1  0.876  0.663  0.378  1.0
  Ce  Ce4  1  0.124  0.337  0.622  1.0
  Ce  Ce5  1  0.624  0.163  0.878  1.0
  Ce  Ce6  1  0.376  0.837  0.378  1.0
  Ce  Ce7  1  0.876  0.663  0.122  1.0
  Ce  Ce8  1  0.015  0.200  0.405  1.0
  Ce  Ce9  1  0.515  0.300  0.095  1.0
  Ce  Ce10  1  0.485  0.700  0.595  1.0
  Ce  Ce11  1  0.985  0.800  0.905  1.0
  Ce  Ce12  1  0.985  0.800  0.595  1.0
  Ce  Ce13  1  0.485  0.700  0.905  1.0
  Ce  Ce14  1  0.515  0.300  0.405  1.0
  Ce  Ce15  1  0.015  0.200  0.095  1.0
  Ce  Ce16  1  0.307  0.012  0.750  1.0
  Ce  Ce17  1  0.807  0.488  0.750  1.0
  Ce  Ce18  1  0.193  0.512  0.250  1.0
  Ce  Ce19  1  0.693  0.988  0.250  1.0
  Sn  Sn20  1  0.782  0.468  0.541  1.0
  Sn  Sn21  1  0.282  0.032  0.959  1.0
  Sn  Sn22  1  0.718  0.968  0.459  1.0
  Sn  Sn23  1  0.218  0.532  0.041  1.0
  Sn  Sn24  1  0.218  0.532  0.459  1.0
  Sn  Sn25  1  0.718  0.968  0.041  1.0
  Sn  Sn26  1  0.282  0.032  0.541  1.0
  Sn  Sn27  1  0.782  0.468  0.959  1.0
  Sn  Sn28  1  0.932  0.095  0.750  1.0
  Sn  Sn29  1  0.432  0.405  0.750  1.0
  Sn  Sn30  1  0.568  0.595  0.250  1.0
  Sn  Sn31  1  0.068  0.905  0.250  1.0
  Sn  Sn32  1  0.177  0.649  0.750  1.0
  Sn  Sn33  1  0.677  0.851  0.750  1.0
  Sn  Sn34  1  0.323  0.149  0.250  1.0
  Sn  Sn35  1  0.823  0.351  0.250  1.0
[/CIF]
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The material described by Ce5Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to one Sn(3), two equivalent Sn(2), and three equivalent Sn(1) atoms. In the second Ce site, Ce(2) is bonded in a 7-coordinate geometry to one Sn(2), two equivalent Sn(3), and four equivalent Sn(1) atoms. In the third Ce site, Ce(3) is bonded to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms to form distorted corner-sharing CeSn6 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. There are three inequivalent Sn sites. In the first Sn site, Sn(3) is bonded in a 9-coordinate geometry to two equivalent Ce(1), two equivalent Ce(3), four equivalent Ce(2), and one Sn(2) atom. In the second Sn site, Sn(1) is bonded in a 8-coordinate geometry to one Ce(3), three equivalent Ce(1), and four equivalent Ce(2) atoms. In the third Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ce(2), two equivalent Ce(3), four equivalent Ce(1), and one Sn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce5Sn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.347
_cell_length_b   8.459
_cell_length_c   15.964
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1127.244
_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  0.124  0.337  0.878  1.0
  Ce  Ce1  1  0.624  0.163  0.622  1.0
  Ce  Ce2  1  0.376  0.837  0.122  1.0
  Ce  Ce3  1  0.876  0.663  0.378  1.0
  Ce  Ce4  1  0.124  0.337  0.622  1.0
  Ce  Ce5  1  0.624  0.163  0.878  1.0
  Ce  Ce6  1  0.376  0.837  0.378  1.0
  Ce  Ce7  1  0.876  0.663  0.122  1.0
  Ce  Ce8  1  0.015  0.200  0.405  1.0
  Ce  Ce9  1  0.515  0.300  0.095  1.0
  Ce  Ce10  1  0.485  0.700  0.595  1.0
  Ce  Ce11  1  0.985  0.800  0.905  1.0
  Ce  Ce12  1  0.985  0.800  0.595  1.0
  Ce  Ce13  1  0.485  0.700  0.905  1.0
  Ce  Ce14  1  0.515  0.300  0.405  1.0
  Ce  Ce15  1  0.015  0.200  0.095  1.0
  Ce  Ce16  1  0.307  0.012  0.750  1.0
  Ce  Ce17  1  0.807  0.488  0.750  1.0
  Ce  Ce18  1  0.193  0.512  0.250  1.0
  Ce  Ce19  1  0.693  0.988  0.250  1.0
  Sn  Sn20  1  0.782  0.468  0.541  1.0
  Sn  Sn21  1  0.282  0.032  0.959  1.0
  Sn  Sn22  1  0.718  0.968  0.459  1.0
  Sn  Sn23  1  0.218  0.532  0.041  1.0
  Sn  Sn24  1  0.218  0.532  0.459  1.0
  Sn  Sn25  1  0.718  0.968  0.041  1.0
  Sn  Sn26  1  0.282  0.032  0.541  1.0
  Sn  Sn27  1  0.782  0.468  0.959  1.0
  Sn  Sn28  1  0.932  0.095  0.750  1.0
  Sn  Sn29  1  0.432  0.405  0.750  1.0
  Sn  Sn30  1  0.568  0.595  0.250  1.0
  Sn  Sn31  1  0.068  0.905  0.250  1.0
  Sn  Sn32  1  0.177  0.649  0.750  1.0
  Sn  Sn33  1  0.677  0.851  0.750  1.0
  Sn  Sn34  1  0.323  0.149  0.250  1.0
  Sn  Sn35  1  0.823  0.351  0.250  1.0
[/CIF]
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