The compound described by Ti2Bi crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(2) and five equivalent Bi(1) atoms to form distorted TiTi4Bi5 square pyramids that share corners with four equivalent Ti(2)Ti8Bi4 cuboctahedra, corners with eight equivalent Ti(1)Ti4Bi5 square pyramids, edges with eight equivalent Ti(2)Ti8Bi4 cuboctahedra, edges with four equivalent Ti(1)Ti4Bi5 square pyramids, faces with four equivalent Ti(2)Ti8Bi4 cuboctahedra, and faces with five equivalent Ti(1)Ti4Bi5 square pyramids. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Bi(1) atoms to form distorted TiTi8Bi4 cuboctahedra that share corners with four equivalent Ti(2)Ti8Bi4 cuboctahedra, corners with four equivalent Ti(1)Ti4Bi5 square pyramids, edges with eight equivalent Ti(1)Ti4Bi5 square pyramids, faces with eight equivalent Ti(2)Ti8Bi4 cuboctahedra, and faces with four equivalent Ti(1)Ti4Bi5 square pyramids. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Ti(2) and five equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ti2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.162
_cell_length_b   4.161
_cell_length_c   7.705
_cell_angle_alpha   105.674
_cell_angle_beta   105.678
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   123.288
_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  0.853  0.853  0.707  1.0
  Ti  Ti1  1  0.500  1.000  1.000  1.0
  Ti  Ti2  1  1.000  0.500  1.000  1.0
  Ti  Ti3  1  0.147  0.147  0.293  1.0
  Bi  Bi4  1  0.648  0.648  0.296  1.0
  Bi  Bi5  1  0.352  0.352  0.704  1.0
[/CIF]
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The compound described by Ti2Bi crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(2) and five equivalent Bi(1) atoms to form distorted TiTi4Bi5 square pyramids that share corners with four equivalent Ti(2)Ti8Bi4 cuboctahedra, corners with eight equivalent Ti(1)Ti4Bi5 square pyramids, edges with eight equivalent Ti(2)Ti8Bi4 cuboctahedra, edges with four equivalent Ti(1)Ti4Bi5 square pyramids, faces with four equivalent Ti(2)Ti8Bi4 cuboctahedra, and faces with five equivalent Ti(1)Ti4Bi5 square pyramids. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Bi(1) atoms to form distorted TiTi8Bi4 cuboctahedra that share corners with four equivalent Ti(2)Ti8Bi4 cuboctahedra, corners with four equivalent Ti(1)Ti4Bi5 square pyramids, edges with eight equivalent Ti(1)Ti4Bi5 square pyramids, faces with eight equivalent Ti(2)Ti8Bi4 cuboctahedra, and faces with four equivalent Ti(1)Ti4Bi5 square pyramids. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Ti(2) and five equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ti2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.162
_cell_length_b   4.161
_cell_length_c   7.705
_cell_angle_alpha   105.674
_cell_angle_beta   105.678
_cell_angle_gamma   90.005
_symmetry_Int_Tables_number   1
_cell_volume   123.288
_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  0.853  0.853  0.707  1.0
  Ti  Ti1  1  0.500  1.000  1.000  1.0
  Ti  Ti2  1  1.000  0.500  1.000  1.0
  Ti  Ti3  1  0.147  0.147  0.293  1.0
  Bi  Bi4  1  0.648  0.648  0.296  1.0
  Bi  Bi5  1  0.352  0.352  0.704  1.0
[/CIF]
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