The compound described by Zr2Sn crystallizes in the hexagonal P-62m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Zr(2) and four equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded to six equivalent Zr(1) and six equivalent Sn(1) atoms to form ZrZr6Sn6 cuboctahedra that share corners with twelve equivalent Sn(1)Zr9 cuboctahedra, edges with six equivalent Zr(2)Zr6Sn6 cuboctahedra, edges with six equivalent Sn(1)Zr9 cuboctahedra, and faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra. Sn(1) is bonded to three equivalent Zr(2) and six equivalent Zr(1) atoms to form distorted SnZr9 cuboctahedra that share corners with six equivalent Zr(2)Zr6Sn6 cuboctahedra, corners with fifteen equivalent Sn(1)Zr9 cuboctahedra, edges with three equivalent Zr(2)Zr6Sn6 cuboctahedra, and faces with five equivalent Sn(1)Zr9 cuboctahedra. is represented by the CIF file [CIF]
data_Zr2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.651
_cell_length_b   5.651
_cell_length_c   4.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   136.971
_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
  Zr  Zr0  1  0.649  0.649  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.000  0.351  0.500  1.0
  Zr  Zr3  1  0.351  0.000  0.500  1.0
  Sn  Sn4  1  0.667  0.333  0.000  1.0
  Sn  Sn5  1  0.333  0.667  0.000  1.0
[/CIF]
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The compound described by Zr2Sn crystallizes in the hexagonal P-62m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Zr(2) and four equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded to six equivalent Zr(1) and six equivalent Sn(1) atoms to form ZrZr6Sn6 cuboctahedra that share corners with twelve equivalent Sn(1)Zr9 cuboctahedra, edges with six equivalent Zr(2)Zr6Sn6 cuboctahedra, edges with six equivalent Sn(1)Zr9 cuboctahedra, and faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra. Sn(1) is bonded to three equivalent Zr(2) and six equivalent Zr(1) atoms to form distorted SnZr9 cuboctahedra that share corners with six equivalent Zr(2)Zr6Sn6 cuboctahedra, corners with fifteen equivalent Sn(1)Zr9 cuboctahedra, edges with three equivalent Zr(2)Zr6Sn6 cuboctahedra, and faces with five equivalent Sn(1)Zr9 cuboctahedra. is represented by the CIF file [CIF]
data_Zr2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.651
_cell_length_b   5.651
_cell_length_c   4.952
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   136.971
_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
  Zr  Zr0  1  0.649  0.649  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Zr  Zr2  1  0.000  0.351  0.500  1.0
  Zr  Zr3  1  0.351  0.000  0.500  1.0
  Sn  Sn4  1  0.667  0.333  0.000  1.0
  Sn  Sn5  1  0.333  0.667  0.000  1.0
[/CIF]
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