The material described by Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted see-saw-like geometry to eight equivalent Ti(2) and four equivalent Sn(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Sn(1) atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Ti12 cuboctahedra, corners with ten equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with six equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ti12 cuboctahedra, faces with four equivalent Sn(1)Ti12 cuboctahedra, and faces with twelve equivalent Ti(2)Ti8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Ti(1) and eight equivalent Ti(2) atoms to form SnTi12 cuboctahedra that share corners with six equivalent Sn(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with twelve equivalent Ti(2)Ti8Sn4 cuboctahedra, faces with eight equivalent Ti(2)Ti8Sn4 cuboctahedra, and faces with eight equivalent Sn(1)Ti12 cuboctahedra. is represented by the CIF file [CIF]
data_Ti3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.741
_cell_length_b   5.733
_cell_length_c   5.980
_cell_angle_alpha   118.640
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   142.664
_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
  Ti  Ti0  1  0.750  0.821  0.642  1.0
  Ti  Ti1  1  0.250  0.179  0.358  1.0
  Ti  Ti2  1  0.750  0.832  0.146  1.0
  Ti  Ti3  1  0.250  0.686  0.854  1.0
  Ti  Ti4  1  0.250  0.168  0.854  1.0
  Ti  Ti5  1  0.750  0.314  0.146  1.0
  Sn  Sn6  1  0.750  0.333  0.665  1.0
  Sn  Sn7  1  0.250  0.667  0.335  1.0
[/CIF]
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The material described by Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted see-saw-like geometry to eight equivalent Ti(2) and four equivalent Sn(1) atoms. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Sn(1) atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Ti12 cuboctahedra, corners with ten equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with six equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ti12 cuboctahedra, faces with four equivalent Sn(1)Ti12 cuboctahedra, and faces with twelve equivalent Ti(2)Ti8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Ti(1) and eight equivalent Ti(2) atoms to form SnTi12 cuboctahedra that share corners with six equivalent Sn(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8Sn4 cuboctahedra, edges with twelve equivalent Ti(2)Ti8Sn4 cuboctahedra, faces with eight equivalent Ti(2)Ti8Sn4 cuboctahedra, and faces with eight equivalent Sn(1)Ti12 cuboctahedra. is represented by the CIF file [CIF]
data_Ti3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.741
_cell_length_b   5.733
_cell_length_c   5.980
_cell_angle_alpha   118.640
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   142.664
_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
  Ti  Ti0  1  0.750  0.821  0.642  1.0
  Ti  Ti1  1  0.250  0.179  0.358  1.0
  Ti  Ti2  1  0.750  0.832  0.146  1.0
  Ti  Ti3  1  0.250  0.686  0.854  1.0
  Ti  Ti4  1  0.250  0.168  0.854  1.0
  Ti  Ti5  1  0.750  0.314  0.146  1.0
  Sn  Sn6  1  0.750  0.333  0.665  1.0
  Sn  Sn7  1  0.250  0.667  0.335  1.0
[/CIF]
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