The compound described by Nd3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Nd(1), four equivalent Nd(2), and four equivalent Ti(1) atoms to form distorted NdNd8Ti4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Ti4 cuboctahedra, edges with eight equivalent Nd(1)Nd8Ti4 cuboctahedra, edges with eight equivalent Nd(2)Nd8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Nd12 cuboctahedra, faces with four equivalent Nd(2)Nd8Ti4 cuboctahedra, faces with four equivalent Ti(1)Nd12 cuboctahedra, and faces with ten equivalent Nd(1)Nd8Ti4 cuboctahedra. In the second Nd site, Nd(2) is bonded to eight equivalent Nd(1) and four equivalent Ti(1) atoms to form NdNd8Ti4 cuboctahedra that share corners with four equivalent Nd(2)Nd8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Nd12 cuboctahedra, edges with eight equivalent Nd(2)Nd8Ti4 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Ti4 cuboctahedra, faces with four equivalent Nd(2)Nd8Ti4 cuboctahedra, faces with six equivalent Ti(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Ti4 cuboctahedra. Ti(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form TiNd12 cuboctahedra that share corners with four equivalent Ti(1)Nd12 cuboctahedra, corners with eight equivalent Nd(2)Nd8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Ti4 cuboctahedra, faces with four equivalent Ti(1)Nd12 cuboctahedra, faces with six equivalent Nd(2)Nd8Ti4 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Ti4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.047
_cell_length_b   6.047
_cell_length_c   6.047
_cell_angle_alpha   131.578
_cell_angle_beta   131.578
_cell_angle_gamma   70.896
_symmetry_Int_Tables_number   1
_cell_volume   121.195
_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
  Nd  Nd0  1  0.750  0.250  0.500  1.0
  Nd  Nd1  1  0.250  0.750  0.500  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Nd3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Nd(1), four equivalent Nd(2), and four equivalent Ti(1) atoms to form distorted NdNd8Ti4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Ti4 cuboctahedra, edges with eight equivalent Nd(1)Nd8Ti4 cuboctahedra, edges with eight equivalent Nd(2)Nd8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Nd12 cuboctahedra, faces with four equivalent Nd(2)Nd8Ti4 cuboctahedra, faces with four equivalent Ti(1)Nd12 cuboctahedra, and faces with ten equivalent Nd(1)Nd8Ti4 cuboctahedra. In the second Nd site, Nd(2) is bonded to eight equivalent Nd(1) and four equivalent Ti(1) atoms to form NdNd8Ti4 cuboctahedra that share corners with four equivalent Nd(2)Nd8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Nd12 cuboctahedra, edges with eight equivalent Nd(2)Nd8Ti4 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Ti4 cuboctahedra, faces with four equivalent Nd(2)Nd8Ti4 cuboctahedra, faces with six equivalent Ti(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Ti4 cuboctahedra. Ti(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form TiNd12 cuboctahedra that share corners with four equivalent Ti(1)Nd12 cuboctahedra, corners with eight equivalent Nd(2)Nd8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Ti4 cuboctahedra, faces with four equivalent Ti(1)Nd12 cuboctahedra, faces with six equivalent Nd(2)Nd8Ti4 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Ti4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.047
_cell_length_b   6.047
_cell_length_c   6.047
_cell_angle_alpha   131.578
_cell_angle_beta   131.578
_cell_angle_gamma   70.896
_symmetry_Int_Tables_number   1
_cell_volume   121.195
_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
  Nd  Nd0  1  0.750  0.250  0.500  1.0
  Nd  Nd1  1  0.250  0.750  0.500  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
[/CIF]
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