The compound described by TiCu2P crystallizes in the tetragonal I4_1/amd space group. Ti(1) is bonded in a 5-coordinate geometry to two equivalent Cu(2) and five equivalent P(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted L-shaped geometry to six equivalent Cu(2) and two equivalent P(1) atoms. In the second Cu site, Cu(2) is bonded to two equivalent Ti(1), two equivalent Cu(2), six equivalent Cu(1), and two equivalent P(1) atoms to form a mixture of distorted corner, face, and edge-sharing CuTi2Cu8P2 cuboctahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the third P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the fourth P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the fifth P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_TiCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.930
_cell_length_b   16.930
_cell_length_c   16.930
_cell_angle_alpha   168.077
_cell_angle_beta   168.077
_cell_angle_gamma   16.893
_symmetry_Int_Tables_number   1
_cell_volume   207.119
_cell_formula_units_Z   4
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  0.028  0.528  0.500  1.0
  Ti  Ti1  1  0.472  0.972  0.500  1.0
  Ti  Ti2  1  0.278  0.278  0.000  1.0
  Ti  Ti3  1  0.722  0.722  0.000  1.0
  Cu  Cu4  1  0.655  0.155  0.500  1.0
  Cu  Cu5  1  0.095  0.095  0.000  1.0
  Cu  Cu6  1  0.905  0.905  0.000  1.0
  Cu  Cu7  1  0.845  0.345  0.500  1.0
  Cu  Cu8  1  0.403  0.403  0.000  1.0
  Cu  Cu9  1  0.347  0.847  0.500  1.0
  Cu  Cu10  1  0.597  0.597  0.000  1.0
  Cu  Cu11  1  0.153  0.653  0.500  1.0
  P  P12  1  0.547  0.047  0.500  1.0
  P  P13  1  0.203  0.203  0.000  1.0
  P  P14  1  0.953  0.453  0.500  1.0
  P  P15  1  0.797  0.797  0.000  1.0
[/CIF]
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The compound described by TiCu2P crystallizes in the tetragonal I4_1/amd space group. Ti(1) is bonded in a 5-coordinate geometry to two equivalent Cu(2) and five equivalent P(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted L-shaped geometry to six equivalent Cu(2) and two equivalent P(1) atoms. In the second Cu site, Cu(2) is bonded to two equivalent Ti(1), two equivalent Cu(2), six equivalent Cu(1), and two equivalent P(1) atoms to form a mixture of distorted corner, face, and edge-sharing CuTi2Cu8P2 cuboctahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the second P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the third P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the fourth P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. In the fifth P site, P(1) is bonded in a 9-coordinate geometry to five equivalent Ti(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. is represented by the CIF card [CIF]
data_TiCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.930
_cell_length_b   16.930
_cell_length_c   16.930
_cell_angle_alpha   168.077
_cell_angle_beta   168.077
_cell_angle_gamma   16.893
_symmetry_Int_Tables_number   1
_cell_volume   207.119
_cell_formula_units_Z   4
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  0.028  0.528  0.500  1.0
  Ti  Ti1  1  0.472  0.972  0.500  1.0
  Ti  Ti2  1  0.278  0.278  0.000  1.0
  Ti  Ti3  1  0.722  0.722  0.000  1.0
  Cu  Cu4  1  0.655  0.155  0.500  1.0
  Cu  Cu5  1  0.095  0.095  0.000  1.0
  Cu  Cu6  1  0.905  0.905  0.000  1.0
  Cu  Cu7  1  0.845  0.345  0.500  1.0
  Cu  Cu8  1  0.403  0.403  0.000  1.0
  Cu  Cu9  1  0.347  0.847  0.500  1.0
  Cu  Cu10  1  0.597  0.597  0.000  1.0
  Cu  Cu11  1  0.153  0.653  0.500  1.0
  P  P12  1  0.547  0.047  0.500  1.0
  P  P13  1  0.203  0.203  0.000  1.0
  P  P14  1  0.953  0.453  0.500  1.0
  P  P15  1  0.797  0.797  0.000  1.0
[/CIF]
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