The material described by Zn3Sn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zn(1), four equivalent Zn(2), and four equivalent Sn(1) atoms to form ZnZn8Sn4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8Sn4 cuboctahedra, edges with eight equivalent Zn(1)Zn8Sn4 cuboctahedra, edges with eight equivalent Zn(2)Zn8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8Sn4 cuboctahedra, faces with four equivalent Sn(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8Sn4 cuboctahedra. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent Sn(1) atoms to form distorted ZnZn8Sn4 cuboctahedra that share corners with four equivalent Zn(2)Zn8Sn4 cuboctahedra, corners with eight equivalent Sn(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8Sn4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Sn4 cuboctahedra, faces with four equivalent Zn(2)Zn8Sn4 cuboctahedra, faces with six equivalent Sn(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form SnZn12 cuboctahedra that share corners with four equivalent Sn(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Sn4 cuboctahedra, faces with four equivalent Sn(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8Sn4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Sn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.258
_cell_length_b   5.258
_cell_length_c   5.258
_cell_angle_alpha   133.575
_cell_angle_beta   133.575
_cell_angle_gamma   67.753
_symmetry_Int_Tables_number   1
_cell_volume   74.991
_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
  Zn  Zn0  1  0.750  0.250  0.500  1.0
  Zn  Zn1  1  0.250  0.750  0.500  1.0
  Zn  Zn2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Zn3Sn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zn(1), four equivalent Zn(2), and four equivalent Sn(1) atoms to form ZnZn8Sn4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8Sn4 cuboctahedra, edges with eight equivalent Zn(1)Zn8Sn4 cuboctahedra, edges with eight equivalent Zn(2)Zn8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8Sn4 cuboctahedra, faces with four equivalent Sn(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8Sn4 cuboctahedra. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent Sn(1) atoms to form distorted ZnZn8Sn4 cuboctahedra that share corners with four equivalent Zn(2)Zn8Sn4 cuboctahedra, corners with eight equivalent Sn(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8Sn4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Sn4 cuboctahedra, faces with four equivalent Zn(2)Zn8Sn4 cuboctahedra, faces with six equivalent Sn(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form SnZn12 cuboctahedra that share corners with four equivalent Sn(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Sn4 cuboctahedra, faces with four equivalent Sn(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8Sn4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Sn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zn3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.258
_cell_length_b   5.258
_cell_length_c   5.258
_cell_angle_alpha   133.575
_cell_angle_beta   133.575
_cell_angle_gamma   67.753
_symmetry_Int_Tables_number   1
_cell_volume   74.991
_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
  Zn  Zn0  1  0.750  0.250  0.500  1.0
  Zn  Zn1  1  0.250  0.750  0.500  1.0
  Zn  Zn2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
[/CIF]
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