The material described by Hf5Sn4 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Sn(2) atoms. In the second Hf site, Hf(2) is bonded to two equivalent Sn(1) and five equivalent Sn(2) atoms to form a mixture of distorted face, corner, and edge-sharing HfSn7 pentagonal bipyramids. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent Hf(2) atoms to form distorted face-sharing SnHf6 octahedra. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to four equivalent Hf(1) and five equivalent Hf(2) atoms. is represented by the CIF card [CIF]
data_Hf5Sn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.725
_cell_length_b   8.725
_cell_length_c   5.869
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   386.967
_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
  Hf  Hf0  1  0.333  0.667  0.000  1.0
  Hf  Hf1  1  0.667  0.333  0.500  1.0
  Hf  Hf2  1  0.667  0.333  0.000  1.0
  Hf  Hf3  1  0.333  0.667  0.500  1.0
  Hf  Hf4  1  0.282  0.000  0.250  1.0
  Hf  Hf5  1  0.282  0.282  0.750  1.0
  Hf  Hf6  1  0.000  0.718  0.750  1.0
  Hf  Hf7  1  0.000  0.282  0.250  1.0
  Hf  Hf8  1  0.718  0.718  0.250  1.0
  Hf  Hf9  1  0.718  0.000  0.750  1.0
  Sn  Sn10  1  0.000  0.000  0.000  1.0
  Sn  Sn11  1  0.000  0.000  0.500  1.0
  Sn  Sn12  1  0.613  0.000  0.250  1.0
  Sn  Sn13  1  0.613  0.613  0.750  1.0
  Sn  Sn14  1  0.000  0.387  0.750  1.0
  Sn  Sn15  1  0.000  0.613  0.250  1.0
  Sn  Sn16  1  0.387  0.387  0.250  1.0
  Sn  Sn17  1  0.387  0.000  0.750  1.0
[/CIF]
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The material described by Hf5Sn4 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to six equivalent Sn(2) atoms. In the second Hf site, Hf(2) is bonded to two equivalent Sn(1) and five equivalent Sn(2) atoms to form a mixture of distorted face, corner, and edge-sharing HfSn7 pentagonal bipyramids. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six equivalent Hf(2) atoms to form distorted face-sharing SnHf6 octahedra. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to four equivalent Hf(1) and five equivalent Hf(2) atoms. is represented by the CIF card [CIF]
data_Hf5Sn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.725
_cell_length_b   8.725
_cell_length_c   5.869
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   386.967
_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
  Hf  Hf0  1  0.333  0.667  0.000  1.0
  Hf  Hf1  1  0.667  0.333  0.500  1.0
  Hf  Hf2  1  0.667  0.333  0.000  1.0
  Hf  Hf3  1  0.333  0.667  0.500  1.0
  Hf  Hf4  1  0.282  0.000  0.250  1.0
  Hf  Hf5  1  0.282  0.282  0.750  1.0
  Hf  Hf6  1  0.000  0.718  0.750  1.0
  Hf  Hf7  1  0.000  0.282  0.250  1.0
  Hf  Hf8  1  0.718  0.718  0.250  1.0
  Hf  Hf9  1  0.718  0.000  0.750  1.0
  Sn  Sn10  1  0.000  0.000  0.000  1.0
  Sn  Sn11  1  0.000  0.000  0.500  1.0
  Sn  Sn12  1  0.613  0.000  0.250  1.0
  Sn  Sn13  1  0.613  0.613  0.750  1.0
  Sn  Sn14  1  0.000  0.387  0.750  1.0
  Sn  Sn15  1  0.000  0.613  0.250  1.0
  Sn  Sn16  1  0.387  0.387  0.250  1.0
  Sn  Sn17  1  0.387  0.000  0.750  1.0
[/CIF]
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