The structure described by Zn6Sb5 crystallizes in the trigonal R-3c space group. Zn(1) is bonded in a 5-coordinate geometry to one Zn(1), one Sb(2), and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 3-coordinate geometry to three equivalent Zn(1) atoms. In the second Sb site, Sb(1) is bonded to six equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing SbZn6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Zn6Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.130
_cell_length_b   8.130
_cell_length_c   8.130
_cell_angle_alpha   97.029
_cell_angle_beta   97.029
_cell_angle_gamma   97.029
_symmetry_Int_Tables_number   1
_cell_volume   524.065
_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
  Zn  Zn0  1  0.936  0.016  0.342  1.0
  Zn  Zn1  1  0.016  0.342  0.936  1.0
  Zn  Zn2  1  0.342  0.936  0.016  1.0
  Zn  Zn3  1  0.436  0.842  0.516  1.0
  Zn  Zn4  1  0.842  0.516  0.436  1.0
  Zn  Zn5  1  0.516  0.436  0.842  1.0
  Zn  Zn6  1  0.064  0.984  0.658  1.0
  Zn  Zn7  1  0.984  0.658  0.064  1.0
  Zn  Zn8  1  0.658  0.064  0.984  1.0
  Zn  Zn9  1  0.564  0.158  0.484  1.0
  Zn  Zn10  1  0.158  0.484  0.564  1.0
  Zn  Zn11  1  0.484  0.564  0.158  1.0
  Sb  Sb12  1  0.606  0.894  0.250  1.0
  Sb  Sb13  1  0.894  0.250  0.606  1.0
  Sb  Sb14  1  0.250  0.606  0.894  1.0
  Sb  Sb15  1  0.106  0.750  0.394  1.0
  Sb  Sb16  1  0.750  0.394  0.106  1.0
  Sb  Sb17  1  0.394  0.106  0.750  1.0
  Sb  Sb18  1  0.364  0.364  0.364  1.0
  Sb  Sb19  1  0.864  0.864  0.864  1.0
  Sb  Sb20  1  0.636  0.636  0.636  1.0
  Sb  Sb21  1  0.136  0.136  0.136  1.0
[/CIF]
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The structure described by Zn6Sb5 crystallizes in the trigonal R-3c space group. Zn(1) is bonded in a 5-coordinate geometry to one Zn(1), one Sb(2), and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 3-coordinate geometry to three equivalent Zn(1) atoms. In the second Sb site, Sb(1) is bonded to six equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing SbZn6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Zn6Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.130
_cell_length_b   8.130
_cell_length_c   8.130
_cell_angle_alpha   97.029
_cell_angle_beta   97.029
_cell_angle_gamma   97.029
_symmetry_Int_Tables_number   1
_cell_volume   524.065
_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
  Zn  Zn0  1  0.936  0.016  0.342  1.0
  Zn  Zn1  1  0.016  0.342  0.936  1.0
  Zn  Zn2  1  0.342  0.936  0.016  1.0
  Zn  Zn3  1  0.436  0.842  0.516  1.0
  Zn  Zn4  1  0.842  0.516  0.436  1.0
  Zn  Zn5  1  0.516  0.436  0.842  1.0
  Zn  Zn6  1  0.064  0.984  0.658  1.0
  Zn  Zn7  1  0.984  0.658  0.064  1.0
  Zn  Zn8  1  0.658  0.064  0.984  1.0
  Zn  Zn9  1  0.564  0.158  0.484  1.0
  Zn  Zn10  1  0.158  0.484  0.564  1.0
  Zn  Zn11  1  0.484  0.564  0.158  1.0
  Sb  Sb12  1  0.606  0.894  0.250  1.0
  Sb  Sb13  1  0.894  0.250  0.606  1.0
  Sb  Sb14  1  0.250  0.606  0.894  1.0
  Sb  Sb15  1  0.106  0.750  0.394  1.0
  Sb  Sb16  1  0.750  0.394  0.106  1.0
  Sb  Sb17  1  0.394  0.106  0.750  1.0
  Sb  Sb18  1  0.364  0.364  0.364  1.0
  Sb  Sb19  1  0.864  0.864  0.864  1.0
  Sb  Sb20  1  0.636  0.636  0.636  1.0
  Sb  Sb21  1  0.136  0.136  0.136  1.0
[/CIF]
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