The compound described by Ti3Nb crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of distorted face, corner, and edge-sharing TiTi12 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), four equivalent Ti(2), and three equivalent Nb(1) atoms. Nb(1) is bonded in a 4-coordinate geometry to six equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.896
_cell_length_b   2.896
_cell_length_c   9.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.650
_symmetry_Int_Tables_number   1
_cell_volume   70.044
_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
  Ti  Ti0  1  0.183  0.817  0.000  1.0
  Ti  Ti1  1  0.791  0.209  0.752  1.0
  Ti  Ti2  1  0.791  0.209  0.248  1.0
  Nb  Nb3  1  0.235  0.765  0.500  1.0
[/CIF]
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The compound described by Ti3Nb crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of distorted face, corner, and edge-sharing TiTi12 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), four equivalent Ti(2), and three equivalent Nb(1) atoms. Nb(1) is bonded in a 4-coordinate geometry to six equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.896
_cell_length_b   2.896
_cell_length_c   9.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.650
_symmetry_Int_Tables_number   1
_cell_volume   70.044
_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
  Ti  Ti0  1  0.183  0.817  0.000  1.0
  Ti  Ti1  1  0.791  0.209  0.752  1.0
  Ti  Ti2  1  0.791  0.209  0.248  1.0
  Nb  Nb3  1  0.235  0.765  0.500  1.0
[/CIF]
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