The structure described by Cu3Ti is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Ti(1) is bonded to four equivalent Cu(2) and eight equivalent Cu(1) atoms to form TiCu12 cuboctahedra that share corners with two equivalent Ti(1)Cu12 cuboctahedra, corners with eight equivalent Cu(1)Ti4Cu8 cuboctahedra, corners with eight equivalent Cu(2)Ti4Cu8 cuboctahedra, edges with six equivalent Ti(1)Cu12 cuboctahedra, edges with twelve equivalent Cu(1)Ti4Cu8 cuboctahedra, faces with six equivalent Ti(1)Cu12 cuboctahedra, faces with six equivalent Cu(2)Ti4Cu8 cuboctahedra, and faces with eight equivalent Cu(1)Ti4Cu8 cuboctahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ti(1), four equivalent Cu(1), and four equivalent Cu(2) atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with four equivalent Ti(1)Cu12 cuboctahedra, corners with four equivalent Cu(2)Ti4Cu8 cuboctahedra, corners with ten equivalent Cu(1)Ti4Cu8 cuboctahedra, edges with six equivalent Ti(1)Cu12 cuboctahedra, edges with six equivalent Cu(1)Ti4Cu8 cuboctahedra, edges with six equivalent Cu(2)Ti4Cu8 cuboctahedra, faces with four equivalent Ti(1)Cu12 cuboctahedra, faces with four equivalent Cu(2)Ti4Cu8 cuboctahedra, and faces with twelve equivalent Cu(1)Ti4Cu8 cuboctahedra. In the second Cu site, Cu(2) is bonded to four equivalent Ti(1) and eight equivalent Cu(1) atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with two equivalent Cu(2)Ti4Cu8 cuboctahedra, corners with eight equivalent Ti(1)Cu12 cuboctahedra, corners with eight equivalent Cu(1)Ti4Cu8 cuboctahedra, edges with six equivalent Cu(2)Ti4Cu8 cuboctahedra, edges with twelve equivalent Cu(1)Ti4Cu8 cuboctahedra, faces with six equivalent Ti(1)Cu12 cuboctahedra, faces with six equivalent Cu(2)Ti4Cu8 cuboctahedra, and faces with eight equivalent Cu(1)Ti4Cu8 cuboctahedra. is represented by the CIF card [CIF]
data_TiCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.278
_cell_length_b   4.379
_cell_length_c   5.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.745
_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  0.340  0.750  1.0
  Ti  Ti1  1  0.250  0.660  0.250  1.0
  Cu  Cu2  1  0.250  0.167  0.997  1.0
  Cu  Cu3  1  0.750  0.833  0.003  1.0
  Cu  Cu4  1  0.750  0.318  0.250  1.0
  Cu  Cu5  1  0.250  0.682  0.750  1.0
  Cu  Cu6  1  0.750  0.833  0.497  1.0
  Cu  Cu7  1  0.250  0.167  0.503  1.0
[/CIF]
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The structure described by Cu3Ti is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. Ti(1) is bonded to four equivalent Cu(2) and eight equivalent Cu(1) atoms to form TiCu12 cuboctahedra that share corners with two equivalent Ti(1)Cu12 cuboctahedra, corners with eight equivalent Cu(1)Ti4Cu8 cuboctahedra, corners with eight equivalent Cu(2)Ti4Cu8 cuboctahedra, edges with six equivalent Ti(1)Cu12 cuboctahedra, edges with twelve equivalent Cu(1)Ti4Cu8 cuboctahedra, faces with six equivalent Ti(1)Cu12 cuboctahedra, faces with six equivalent Cu(2)Ti4Cu8 cuboctahedra, and faces with eight equivalent Cu(1)Ti4Cu8 cuboctahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Ti(1), four equivalent Cu(1), and four equivalent Cu(2) atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with four equivalent Ti(1)Cu12 cuboctahedra, corners with four equivalent Cu(2)Ti4Cu8 cuboctahedra, corners with ten equivalent Cu(1)Ti4Cu8 cuboctahedra, edges with six equivalent Ti(1)Cu12 cuboctahedra, edges with six equivalent Cu(1)Ti4Cu8 cuboctahedra, edges with six equivalent Cu(2)Ti4Cu8 cuboctahedra, faces with four equivalent Ti(1)Cu12 cuboctahedra, faces with four equivalent Cu(2)Ti4Cu8 cuboctahedra, and faces with twelve equivalent Cu(1)Ti4Cu8 cuboctahedra. In the second Cu site, Cu(2) is bonded to four equivalent Ti(1) and eight equivalent Cu(1) atoms to form distorted CuTi4Cu8 cuboctahedra that share corners with two equivalent Cu(2)Ti4Cu8 cuboctahedra, corners with eight equivalent Ti(1)Cu12 cuboctahedra, corners with eight equivalent Cu(1)Ti4Cu8 cuboctahedra, edges with six equivalent Cu(2)Ti4Cu8 cuboctahedra, edges with twelve equivalent Cu(1)Ti4Cu8 cuboctahedra, faces with six equivalent Ti(1)Cu12 cuboctahedra, faces with six equivalent Cu(2)Ti4Cu8 cuboctahedra, and faces with eight equivalent Cu(1)Ti4Cu8 cuboctahedra. is represented by the CIF card [CIF]
data_TiCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.278
_cell_length_b   4.379
_cell_length_c   5.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.745
_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  0.340  0.750  1.0
  Ti  Ti1  1  0.250  0.660  0.250  1.0
  Cu  Cu2  1  0.250  0.167  0.997  1.0
  Cu  Cu3  1  0.750  0.833  0.003  1.0
  Cu  Cu4  1  0.750  0.318  0.250  1.0
  Cu  Cu5  1  0.250  0.682  0.750  1.0
  Cu  Cu6  1  0.750  0.833  0.497  1.0
  Cu  Cu7  1  0.250  0.167  0.503  1.0
[/CIF]
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